B-H Bond Activation in Rh(III) Hydrido Borohydride Complex [Rh(H)(η2-BH4)tBu4(PNCNP)] Gives a Rh(I) σ-Dihydrogen Complex [Rh(η2-H2)tBu4(PNCNP)]: An Experimental and Theoretical Study.
S. Selvarasu, G. Joshi, D. Senthurpandi, M. Nethaji, E. D. Jemmis, B. R. Jagirdar
Organometallics 2024, DOI: 10.1021/acs.organomet.4c00294
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Small Ring Molecules Comprising 3-6 Boron Atoms: An Account on Synthesis, Structure, and Orbital Engineering.
S. Kar, S. Bairagi, G. Joshi, E. D. Jemmis, H. Himmel, S. Ghosh
Acc. Chem. Res. 57 (2024) 2901-2914
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The Quest for Stable Borozene Core in Main-Group Capped Inverse Sandwich Complexes, [(HE)2B6H6]2- (E=B, Al, Ga, In, and Tl).
G. Joshi, E. D. Jemmis
Chem. A Eur. J. 30 (2024) e202402410.
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An Extended Rudolph Diagram: B3H5 and B3H6+ Relate 3D 2D, 1D, and 0D-Boron Allotropes.
R. Chaliha, D. S. Perumalla, K. Yadav, D. L. V. K. Prasad, E. D. Jemmis
Inorg. Chem. 63 (2024) 10954-10966.
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Cobalt-Catalyzed Reductive Deoxygenation of Aldehydes, Ketones, Alcohols, and Ethers to Alkanes.
A. Kumar, S. Pattanaik, G. Joshi, M. K. Sahu, E. D. Jemmis, C. Gunanathan
ACS Catal. 14 (2024) 4249-4264.
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Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on [(CO)4Fe]2E2 (E = C, Si, Ge, Sn, Pb).
S. Kumar, P. Parameswaran, A. Jana, E. D. Jemmis
J. Phys. Chem. A 127 (2023) 9442-9450.
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Computational Insights on Periodicity in Bonding and Lewis Acidity and Basicity of the p-Block Trispyrazolylborate Complexes.
R. Prakash, A. Mohamed, E. D. Jemmis, A. Venugopal
Eur. J. Inorg. Chem. 26 (2023) e202200585.
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Rearrangement of Dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view.
D. S. Perumalla, S. Ghorai, T. Pal, D. Hnyk, J. Holub, E. D. Jemmis
J. Comp. Chem. 44 (2023) 256-260.
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Pn Ring size dependence on NHC-induced ring contraction reactions of [CoCp'''(η4-P4)], [Ta(CO)2Cp''(η4-P4)] and [FeCp*(η5-P5)]: A DFT Study.
G. Joshi, M. N. Sreerag, E. D. Jemmis, J. F. Nixon
Inorg. Chem. 61 (2022) 15822-15830.
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Crystallographic evidence for continuum and reversal of roles in primary-secondary interactions in antimony Lewis acids: Applications in carbonyl activation.
D. Sharma, A. Benny, R. Gupta, E. D. Jemmis, A. Venugopal
Chem. Commun. 58 (2022) 11009-11012.
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An electron counting formula to explain and to predict hydrogenated and metallated borophenes.
R. Chaliha, D. S. Perumalla, E. D. Jemmis
Chem. Commun. 58 (2022) 9882-9885.
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Hexagonal Planar [B6H6] within a [B6H12] Borate complex; Structure and Bonding of [(Cp*Ti)2(μ-η6:η6-B6H6)(μ-H)6]]
S. Kar, S. Bairagi, A. Haridas, G. Joshi, E. D. Jemmis, S. Ghosh
Angew. Chemie - Int. Ed. 61 (2022) e202208293.
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Möbius-aromatic interlocked Mn2B10H10 wheel to metal-doped boranaphthalene M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): A Molecules to Materials continuum using DFT Study.
S. Ghorai, E. D. Jemmis
Chem. Sci. 13 (2022) 8968-8978.
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Borophenes to borophites: exploration through electron counting.
R. Chaliha, D. S. Perumalla, E. D. Jemmis
Curr. Sci. 122 (2022) 161-166.
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Orbital Engineering in Chemistry.
E. D. Jemmis, S. Ghorai
Isr. J. Chem. 61 (2021) 1-14.
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Metal stabilized [B8H8]2- derivatives with dodecahedral structure in solid- and solution-state: [(Cp2MBH3)2B8H6], (Cp = η5-C5H5; M = Zr (1-Zr) and Hf (1-Hf))
S. Kar, S. Bairagi, G. Joshi, E. D. Jemmis, S. Ghosh
Chem. A Eur. J. 27 (2021) 15634-15637.
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Comparison of RNC coupling and CO coupling mediated by Cr-Cr quintuple bond and B-B multiple bonds: Main-group metallomimetics.
S. Ghorai, R. Meena, A. Joseph, E. D. Jemmis
J. Phys. Chem. A 125 (2021) 7207-7216.
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Reversing Lewis Acidity from Bismuth to Antimony.
D. Sharma, S. Balasubramaniam, S. Kumar, E. D. Jemmis, A. Venugopal
Chem. Commun. 57 (2021) 8889-8892.
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Borophenes: Insights and Predictions From Computational Analyses.
N. Karmodak, E. D. Jemmis, B. I. Yakobson
2D Boron: Boraphene, Borophene, Boronene, Springer International Publishing (2021) 27-49.
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A Neutral Three-Membered 2π Aromatic Disilaborirane and its Unique Conversion to a Four-Membered BSi2N-Ring.
S. K. Sarkar, R. Chaliha, M. M. Siddiqui, S. Banerjee, A. Münch. Herbst-Irmer, D. Stalke, E. D. Jemmis, H. W. Roesky
Angew. Chemie - Int. Ed. 59 (2020) 23015-23019.
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Electrophilic Organobismuth Dication Catalyzes Carbonyl Hydrosilylation.
R. Kannan, S. Balasubramaniam, S. Kumar, R. Chambenahalli, E.D. Jemmis, A. Venugopal
Chem. - A Eur. J. 26 (2020) 12717-12721.
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DFT Study of C-C and C-N coupling on a quintuple-bonded Cr2 template: MECP (Minimum Energy Crossing Point) Barriers Control Product Distribution.
S. Ghorai, E.D. Jemmis
Organometallics. 39 (2020) 1700-1709.
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Trans-Influence in Heavy Main Group Compounds: A Case Study on Tris(pyrazolyl)borate Bismuth Complexes
S. Balasubramaniam, S. Kumar, A.P. Andrews, E.D. Jemmis, A. Venugopal
Eur. J. Inorg. Chem. 2020 (2020) 2530-2536.
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Structure and bonding in [L]M(μ-CCR)2M[L] and [L]M(μ-RC4R)M[L]: Requirements for C-C coupling
S. Ghorai, E.D. Jemmis
Dalton Trans. 49 (2020) 5157-5166.
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Continuum in H-bond and Other Weak Interactions (X-Z··Y): Shift in X-Z Stretch from Blue Through Zero to Red.
G. Karir, E.D. Jemmis
J. Indian Inst. Sci. 100 (2020) 127-133.
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Designing M-bond (X-M··· Y, M = transition metal): σ-hole and radial density distribution.
J. Joy, E.D. Jemmis
J. Chem. Sci. 131 (2019) 1-8.
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Organoaluminum cations for carbonyl activation.
R. Kannan, R. Chambenahalli, S. Kumar, A. Krishna, A.P. Andrews, E.D. Jemmis, A. Venugopal
Chem. Commun. 55 (2019) 14629-14632.
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Stabilization of Classical [B2H5]-: Structure and Bonding of [(Cp*Ta)2(B2H5)(μ-H)L2] (Cp*=η5-C5Me5; L=SCH2S)
K. Saha, S. Ghorai, S. Kar, S. Saha, R. Halder, B. Raghavendra, E. D. Jemmis, S. Ghosh
Angew. Chem. Int. Ed. 58 (2019) 17684-17689.
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Isolation of base stabilized fluoroborylene and its radical cation.
S.K. Sarkar, M.M. Siddiqui, S. Kundu, M. Ghosh, J. Kretsch, P. Stollberg, R. Herbst-Irmer, D. Stalke, A.C. Stückl, B. Schwederski, W. Kaim, S. Ghorai, E.D. Jemmis, H.W. Roesky
Dalton Trans. 48 (2019) 8551-8555.
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A Dicationic Bismuth(III) Lewis Acid: Catalytic Hydrosilylation of Olefins.
S. Balasubramaniam, S. Kumar, A.P. Andrews, B. Varghese, E.D. Jemmis, A. Venugopal
Eur. J. Inorg. Chem. 2019 (2019) 3265-3269.
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A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters.
J. Machácek, A. Francés-Monerris, N. Karmodak, D. Roca-Sanjuán, J. Fanfrlík, M.G.S. Londesborough, D. Hnyk, E.D. Jemmis
Phys. Chem. Chem. Phys. 21 (2019) 12916-12923.
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Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral BnHn-x Isomers (n = 5-12, x = 0 to n - 1).
N. Karmodak, R. Chaliha, E.D. Jemmis
Inorg. Chem. 58 (2019) 3627-3634.
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Controversy continues on the position of elements in the Periodic Table.
E. D. Jemmis
Curr. Sci. 114 (2018) 2428-2429.
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Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study.
N. Karmodak, E.D. Jemmis
J. Phys. Chem. C. 122 (2018) 2268-2274. Read more...
Origin of β-agostic interaction in d0 transition metal alkyl complexes: Influence of ligands.
S. Ramakrishnan, E.D. Jemmis
J. Organomet. Chem. 865 (2018) 37-44.
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Halogen bond shortens and strengthens the bridge bond of [1.1.1] propellane and the open form of [2.2.2]propellane.
J. Joy, E. Akhil, E.D. Jemmis
Phys. Chem. Chem. Phys. 20 (2018) 25792-25798.
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Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength.
S. Marutheeswaran, E.D. Jemmis
J. Phys. Chem. C. 122 (2018) 7945-7950.
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Nanoisozymes: Crystal Facet-Dependent Enzyme Mimetic Activity of V2O5 Nanomaterials.
S. Ghosh, P. Roy, N. Karmodak, E.D. Jemmis, G. Mugesh
Angew. Chem. Int. Ed. 57 (2018) 4510-4515.
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Synthesis, Structure, Bonding, and Reactivity of Metal Complexes Comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2}2{μ-η2:η2-B2H4}] and [{Cp*M(CO)2}2B2H2M(CO)4], M=Mo,W.
B. Mondal, R. Bag, S. Ghorai, K. Bakthavachalam, E.D. Jemmis, S. Ghosh
Angew. Chem. Int. Ed. 57 (2018) 8079-8083.
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B-B Coupling and B-B Catenation: Computational Study of the Structure and Reactions of Metal-Bis(borylene) Complexes.
S. Ghorai, E.D. Jemmis
Chem. - A Eur. J. 24 (2018) 17844-17851.
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Fragment approach to the electronic structure of τ-boron allotrope.
N. Karmodak, E.D. Jemmis
Phys. Rev. B. 95 (2017).
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Contrasting Behavior of the Z Bonds in X-Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals.
J. Joy, E.D. Jemmis
Inorg. Chem. 56 (2017) 1132-1143.
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The dynamic behavior of the exohedral transition metal complexes of B40:η6 - and η7 - B40Cr(CO)3 and Cr(CO)3 - η7 - B40 - η7 - Cr(CO)3.
N. Karmodak, E.D. Jemmis
J. Chem. Sci. 129 (2017) 1061-1067.
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Approaches to Sigma Complexes via Displacement of Agostic Interactions: An Experimental and Theoretical Investigation.
A. Ramaraj, K.H.K. Reddy, H. Keil, R. Herbst-Irmer, D. Stalke, E.D. Jemmis, B.R. Jagirdar
Organometallics. 36 (2017) 2736-2745.
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A DFT Study on the Stabilization of the B≡B Triple Bond in a Metallaborocycle: Contrasting Electronic Structures of Boron and Carbon Analogues.
S. Ghorai, E.D. Jemmis
Chem. - A Eur. J. 23 (2017) 9746-9751.
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Consequence of Ligand Bite Angle on Bismuth Lewis Acidity.
R. Kannan, S. Kumar, A.P. Andrews, E.D. Jemmis, A. Venugopal
Inorg. Chem. 56 (2017) 9391-9395.
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The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates.
N. Karmodak, E.D. Jemmis
Angew. Chem. Int. Ed. 56 (2017) 10093-10097.
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A halogen bond route to shorten the ultrashort sextuple bonds in Cr2 and Mo2.
J. Joy, E.D. Jemmis
Chem. Commun. 53 (2017) 8168-8171.
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Continuum in the X-Z-Y weak bonds: Z= main group elements.
J. Joy, A. Jose, E.D. Jemmis
J. Comput. Chem. 37 (2016) 270-279.
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One hundred years of Lewis Chemical Bond!
E. Arunan, E.D. Jemmis, V. Subramanian
J. Chem. Sci. 128 (2016) 1517-1518.
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Non-covalent C-Cl...π interaction in acetylene-carbon tetrachloride adducts: Matrix isolation infrared and ab initio computational studies.
N. Ramanathan, K. Sundararajan, K. Vidya, E.D. Jemmis
Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 157 (2016) 69-78.
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Computational design of Oligo-sulfuranes.
C.P. Priyakumari, E.D. Jemmis
J. Chem. Sci. 128 (2016) 1663-1669.
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Experimental and theoretical study of intramolecular O...O interaction in structurally rigid β-keto carboxylic esters.
C. Sharma, A.K. Singh, J. Joy, E.D. Jemmis
RSC Adv. 6 (2016) 91689-91693.
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Synthetic, Crystallographic, and Computational Studies of Extensively Hydrogen Bonded Bilayers in Thermally Stable Adamantane Hydroperoxides.
C. Sharma, J. Joy, M. Nethaji, E.D. Jemmis, S.K. Awasthi
Asian J. Org. Chem. 5 (2016) 1398-1405.
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Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study.
N. Karmodak, E.D. Jemmis
Chem. - An Asian J. 11 (2016) 3350-3354.
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Implication of a σ-Methane Complex en Route to Elimination of Methane from a Ruthenium Complex: An Experimental and Theoretical Investigation.
R. Kumar, S. Ramakrishnan, E.D. Jemmis, B.R. Jagirdar
Organometallics. 34 (2015) 1245-1254.
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Ketocyanine dyes: Impact of conjugation length on optical absorption and third-order polarizabilities.
K. Yesudas, E.D. Jemmis, K. Bhanuprakash
Phys. Chem. Chem. Phys. 17 (2015) 12988-12999.
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Negative hyperconjugation and red-, blue- or zero-shift in X-Z...Y complexes.
J. Joy, E.D. Jemmis, K. Vidya
Faraday Discuss. 177 (2015) 33-50.
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The self-association of graphane is driven by London dispersion and enhanced orbital interactions.
C. Wang, Y. Mo, J.P. Wagner, P.R. Schreiner, E.D. Jemmis, D. Danovich, S. Shaik
J. Chem. Theory Comput. 11 (2015) 1621-1630.
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Relative stabilities of condensed face sharing mono- and di-carboranes: CB20H18 and C2B19H18+.
K. Vidya, E.D. Jemmis
J. Organomet. Chem. 798 (2015) 91-98.
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Structural variations in aromatic 2π-electron three-membered rings of the main group elements.
D. Mallick, E.D. Jemmis
J. Chem. Sci. 127 (2015) 183-196.
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Metallacyclocumulenes: A theoretical perspective on the structure, bonding, and reactivity.
S. Roy, U. Rosenthal, E.D. Jemmis
Acc. Chem. Res. 47 (2014) 2917-2930.
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Unexpected mechanism for formal [2 + 2] cycloadditions of metallacyclocumulenes.
S. Roy, E.D. Jemmis
Curr. Sci. 106 (2014) 1249-1254.
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Designing stuffed hetero-fullerene nano-clusters: C26B46N12 and C14B58N12Li12.
K. Vidya, E.D. Jemmis
RSC Adv. 4 (2014) 30013-30018.
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Electron Counting Rules in Cluster Bonding - Polyhedral Boranes, Elemental Boron, and Boron-Rich Solids.
C. P. Priyakumari and E. D. Jemmis
The Chemical Bond: Chemical Bonding Across the Periodic Table, Wiley-VCH (2014) 113-147.
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Complexes of acetylene-fluoroform: A matrix isolation and computational study.
K. Sundararajan, N. Ramanathan, K.S. Viswanathan, K. Vidya, E.D. Jemmis
J. Mol. Struct. 1049 (2013) 69-77.
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Stabilization of diborane(4) by transition metal fragments and a novel metal to π Dewar-Chatt-Duncanson model of back donation.
K. Hari Krishna Reddy, E.D. Jemmis
Dalton Trans. 42 (2013) 10633-10639.
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P3F92-: An all-pseudo-π* 2π-aromatic.
C.P. Priyakumari, E.D. Jemmis
J. Am. Chem. Soc. 135 (2013) 16026-16029.
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Main Group Metal Clusters.
Dibyendu Mallick and E. D. Jemmis
Comprehensive Inorganic Chemistry II; Elsevier 9 (2013) 833-867.
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Theoretical evidence of the stabilization of an unusual four-membered metallacycloallene by a transition-metal fragment.
S. Roy, E.D. Jemmis, A. Schulz, T. Beweries, U. Rosenthal
Angew. Chem. Int. Ed. 51 (2012) 5347-5350.
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Polyhedral borane analogues of the benzynes and beyond: Bonding in variously charged B12H10 isomers.
P.D. Pancharatna, M.M. Balakrishnarajan, E.D. Jemmis, R. Hoffmann
J. Am. Chem. Soc. 134 (2012) 5916-5920.
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Reactivity of bispropargyl sulfones under basic conditions: Interplay between Garratt-Braverman and Schmittel/Myers-Saito cyclization pathway.
R. Mukherjee, S. Mondal, A. Basak, D. Mallick, E.D. Jemmis
Chem. - An Asian J. 7 (2012) 957-965.
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Experimental and theoretical studies of unusual four-membered metallacycles from reactions of group 4 metallocene bis(trimethylsilyl)acetylene complexes with the sulfurdiimide Me3SiN=S=NSiMe3.
K. Kaleta, M. Ruhmann, O. Theilmann, S. Roy, T. Beweries, P. Arndt, A. Villinger, E.D. Jemmis, A. Schulz, U. Rosenthal
Eur. J. Inorg. Chem. (2012) 611-617.
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(Dimethylamino)borylene and related complexes of electron-rich metal fragments: Generation of nucleophile-resistant cations by spontaneous halide ejection.
D.A. Addy, N. Phillips, G.A. Pierce, D. Vidovic, T. Krämer, D. Mallick, E.D. Jemmis, G. Reid, S. Aldridge
Organometallics. 31 (2012) 1092-1102.
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Reactions of titanocene bis(trimethylsilyl)acetylene complexes with carbodiimides: An experimental and theoretical study of complexation versus C-N bond activation.
M. Haehnel, M. Ruhmann, O. Theilmann, S. Roy, T. Beweries, P. Arndt, A. Spannenberg, A. Villinger, E.D. Jemmis, A. Schulz, U. Rosenthal
J. Am. Chem. Soc. 134 (2012) 15979-15991.
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Structure-activity relationship of photocytotoxic iron(III) complexes of modified dipyridophenazine ligands.
S. Saha, D. Mallick, R. Majumdar, M. Roy, R.R. Dighe, E.D. Jemmis, A.R. Chakravarty
Inorg. Chem. 50 (2011) 2975-2987.
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Cobalt(II) complexes of terpyridine bases as photochemotherapeutic agents showing cellular uptake and photocytotoxicity in visible light.
S. Roy, S. Roy, S. Saha, R. Majumdar, R.R. Dighe, E.D. Jemmis, A.R. Chakravarty
Dalton Trans. 40 (2011) 1233-1242.
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Structure and bonding in stannadiphospholes and their dianions SnC2P2R2m (R=H, tBu m=0, -2): A comparative study with C5H5+ and C5H5- analogues.
K.H. Reddy, D. Usharani, J.F. Nixon, E.D. Jemmis
Chem. - A Eur. J. 17 (2011) 9142-9152.
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Theoretical studies on the structure and bonding of metallacyclocumulenes, -cyclopentynes, and -cycloallenes.
S. Roy, E.D. Jemmis, M. Ruhmann, A. Schulz, K. Kaleta, T. Beweries, U. Rosenthal
Organometallics. 30 (2011) 2670-2679.
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Mechanism of gallic acid biosynthesis in bacteria (Escherichia coli) and walnut (Juglans regia).
R.M. Muir, A.M. Ibáñez, S.L. Uratsu, E.S. Ingham, C.A. Leslie, G.H. McGranahan, N. Batra, S. Goyal, J. Joseph, E.D. Jemmis, A.M. Dandekar
Plant Mol. Biol. 75 (2011) 555-565. Read more...
Synthesis, characterization, and electronic structure of new type of heterometallic boride clusters.
S.K. Bose, K. Geetharani, S. Sahoo, K.H.K. Reddy, B. Varghese, E.D. Jemmis, S. Ghosh
Inorg. Chem. 50 (2011) 9414-9422.
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Reactions of group 4 metallocene alkyne complexes with carbodiimides: Experimental and theoretical studies of the structure and bonding of five-membered hetero-metallacycloallenes.
K. Kaleta, M. Ruhmann, O. Theilmann, T. Beweries, S. Roy, P. Arndt, A. Villinger, E.D. Jemmis, A. Schulz, U. Rosenthal
J. Am. Chem. Soc. 133 (2011) 5463-5473.
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Selectivity in Garratt-Braverman cyclization: An experimental and computational study.
M. Maji, D. Mallick, S. Mondal, A. Anoop, S.S. Bag, A. Basak, E.D. Jemmis
Org. Lett. 13 (2011) 888-891.
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Are metallocene-acetylene (M = Ti, Zr, Hf) complexes aromatic metallacyclopropenes?.
E.D. Jemmis, S. Roy, V. V. Burlakov, H. Jiao, M. Klahn, S. Hansen, U. Rosenthal
Organometallics. 29 (2010) 76-81.
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Generation of cationic two-coordinate group-13 ligand systems by spontaneous halide ejection: Remarkably nucleophile-resistant (dimethylamino)borylene complexes.
D.A. Addy, G.A. Pierce, D. Vidovic, D. Mallick, E.D. Jemmis, J.M. Goicoechea, S. Aldridge
J. Am. Chem. Soc. 132 (2010) 4586-4588.
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Vertex-fused metallaborane clusters: Synthesis, characterization and electronic structure of [(η5-C5Me5Mo) 3MoB9H18].
R.S. Dhayal, S. Sahoo, K.H.K. Reddy, S.M. Mobin, E.D. Jemmls, S. Ghosh
Inorg. Chem. 49 (2010) 900-904.
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A Theoretical Investigation of the Ni(II)-Catalyzed Hydrovinylation of Styrene, Organometallics.
J. Joseph, T. V. RajanBabu, E.D. Jemmis
Organometallics. 28 (2009) 3552-3566.
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Chlorinated hypoelectronic dimetallaborane clusters: Synthesis, characterization, and electronic structures of (η-C5Me 5W)2B5HnCIm, (n = 7, m = 2 and n = 8, m = 1).
S. Sahoo, K.H.K. Reddy, R.S. Dhayal, S.M. Mobin, V. Ramkumar, E.D. Jemmis, S. Ghosh
Inorg. Chem. 48 (2009) 6509-6516.
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Reactivity of cationic terminal borylene complexes: Novel mechanisms for insertion and metathesis chemistry involving strongly Lewis acidic ligand systems.
S. De, G.A. Pierce, D. Vidovic, D.L. Kays, N.D. Coombs, E.D. Jemmis, S. Aldridge
Organometallics. 28 (2009) 2961-2975.
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Half-sandwich group 8 borylene complexes: Synthetic and structural studies and oxygen atom abstraction chemistry.
G.A. Pierce, D. Vidovic, D.L. Kays, N.D. Coombs, A.L. Thompson, E.D. Jemmis, S. De, S. Aldridge
Organometallics. 28 (2009) 2947-2960.
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Electronic structure and bonding in neutral and dianionic boradiphospholes: R'BC2P2R2 (R = H, tBu, R'=H, Ph).
D. Usharani, A. Poduska, J.F. Nixon, E.D. Jemmis
Chem. - A Eur. J. 15 (2009) 8429-8442.
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Relative stability of closo-closo, closo-nido, and nido-nido macropolyhedral boranes: The role of orbital compatibility.
O. Shameema, E.D. Jemmis
Chem. - An Asian J. 4 (2009) 1346-1353.
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Closo versus hypercloso metallaboranes: A DFT study.
O. Shameema, E.D. Jemmis
Inorg. Chem. 48 (2009) 7818-7827.
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Which one is preferred: Myers-Saito cyclization of ene-yne-allene or Garratt-Braverman cyclization of conjugated bisallenic sulfone? A theoretical and experimental study.
A. Basak, S. Das, D. Mallick, E.D. Jemmis
J. Am. Chem. Soc. 131 (2009) 15695-15704.
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Sigma-Bond Prevents Short pi-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes.
B. Pathak, M. Umayal, E. D. Jemmis
Practical Aspects of Computational Chemistry, Springer (2009) 165-181.
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Photophysical and duplex-DNA-binding properties of distamycin dimers based on 4,4'- and 2,2'-dialkoxyazobenzenes as the core.
S. Ghosh, D. Usharani, S. De, E.D. Jemmis, S. Bhattacharya
Chem. - An Asian J. 3 (2008) 1949-1961.
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Unknowns in the chemistry of boron.
E.D. Jemmis, D.L.V.K. Prasad
Curr. Sci. 95 (2008) 1277-1283.
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Structure and bonding in cyclic isomers of B2AlH nm (n = 3-6, m = - 2 to +1): A comparative study with B3Hnm, BAl2Hnm and Al3Hnm.
D. Mallick, P. Parameswaran, E.D. Jemmis
J. Phys. Chem. A. 112 (2008) 13080-13087.
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pH dependence of a 3-helix versus a turn in the M-loop region of PDE4: Observations on PDB entries and an electronic structure study.
D. Usharani, L. Srivani, G.N. Sastry, E.D. Jemmis
J. Chem. Theory Comput. 4 (2008) 974-984.
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Design, synthesis, and DNA binding properties of photoisomerizable azobenzene-distamycin conjugates: An experimental and computational study.
S. Ghosh, D. Usharani, A. Paul, S. De, E.D. Jemmis, S. Bhattacharya
Bioconjug. Chem. 19 (2008) 2332-2345.
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Differing reactivities of zirconium and titanium alkoxides with phenyl isocyanate: An experimental and computational study.
A. Kumar, S. De, A.G. Samuelson, E.D. Jemmis
Organometallics. 27 (2008) 955-960.
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Theoretical study of the reaction of B20H16 with MeCN: Closo/Closo to Closo/Nido conversion.
O. Shameema, B. Pathak, E.D. Jemmis
Inorg. Chem. 47 (2008) 4375-4382.
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Subtype Selectivity in Phosphodiesterase 4 (PDE4): A Bottleneck in Rational Drug Design.
P. Srivani, D. Usharani, E. Jemmis, G. Sastry
Curr. Pharm. Des. 14 (2008) 3854-3872.
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Orbital compatibility in the condensation of polyhedral boranes.
O. Shameema, E.D. Jemmis
Angew. Chem. Int. Ed. 47 (2008) 5561-5564.
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Heterolytic activation of H-X (X = H, Si, B, and C) bonds: An experimental and theoretical investigation.
C.M. Nagaraja, P. Parameswaran, E.D. Jemmis, B.R. Jagirdar
J. Am. Chem. Soc. 129 (2007) 5587-5596.
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Structure and bonding in cyclic isomers of BAl2H nm (n = 3-6, m = -2 to +1): Preference for planar tetracoordination, pyramidal tricoordination, and divalency.
E.D. Jemmis, P. Parameswaran
Chem. - A Eur. J. 13 (2007) 2622-2631.
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Bimetallic complexes of metallacyclopentynes: Cis versus trans and planarity versus nonplanarity.
M.A. Bach, P. Parameswaran, E.D. Jemmis, U. Rosenthal
Organometallics. 26 (2007) 2149-2156.
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A theoretical study on the mechanism of boron metathesis.
S. De, P. Parameswaran, E.D. Jemmis
Inorg. Chem. 46 (2007) 6091-6098.
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Red-, blue-, or no-shift in hydrogen bonds: A unified explanation.
J. Joseph, E.D. Jemmis
J. Am. Chem. Soc. 129 (2007) 4620-4632.
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Tandem Si-C and C-H activation for decamethylhafnocene and bis(trimethylsilyl)acetylene.
T. Beweries, V. V. Burlakov, M.A. Bach, S. Peitz, P. Arndt, W. Baumann, A. Spannenberg, U. Rosenthal, B. Pathak, E.D. Jemmis
Angew. Chem. Int. Ed. 46 (2007) 6907-6910.
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Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ring.
D. Usharani, D.L.V.K. Prasad, J.F. Nixon, E.D. Jemmis
J. Comput. Chem. 28 (2007) 310-319.
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New insights into the visible-light-induced DNA cleavage activity of dipyridoquinoxaline complexes of bivalent 3d-metal ions.
M. Roy, B. Pathak, A.K. Patra, E.D. Jemmis, M. Nethaji, A.R. Chakravarty
Inorg. Chem. 46 (2007) 11122-11132.
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Reversal of stability on metalation of pentagonal-bipyramidal (1-MB6H72- , 1-M-2-CB5H71- , and 1-M-2,4-C2B4H7) and Icosahedral (1-MB11H122- , 1-M-2-CB10H121-.
B. Pathak, S. Pandian, N. Hosmane, E.D. Jemmis
J. Am. Chem. Soc. 128 (2006) 10915-10922.
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Boron and MgB2 analogs of fullerenes and carbon nanotubes: A density functional theory study.
D.L.V.K. Prasad, E.D. Jemmis
J. Mol. Struct. THEOCHEM. 771 (2006) 111-115.
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Icosahedral B12, macropolyhedral boranes, β-rhombohedral boron and boron-rich solids.
E.D. Jemmis, D.L.V.K. Prasad
J. Solid State Chem. 179 (2006) 2768-2774.
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Hypercarbons in polyhedral structures.
E.D. Jemmis, E.G. Jayasree, P. Parameswaran
Chem. Soc. Rev. 35 (2006) 157-168.
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Bond length and bond multiplicity: σ-bond prevents short π-bonds.
E.D. Jemmis, B. Pathak, R.B. King, H.F. Schaefer
Chem. Commun. (2006) 2164-2166.
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Electrostatic repulsion as an additional selectivity factor in asymmetric proline catalysis.
J. Joseph, D.B. Ramachary, E.D. Jemmis
Org. Biomol. Chem. 4 (2006) 2685-2689.
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Characteristics of novel sandwiched beryllium, magnesium, and calcium dimers: C5H5BeBeC5H5, C 5H5MgMgC5H5, and C5H 5CaCaC5H5.
Y. Xie, H.F. Schaefer, E.D. Jemmis
Chem. Phys. Lett. 402 (2005) 414-421.
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Binuclear organometallic compounds containing planar tetra co-ordinated carbon atoms: Theoretical study on geometrical and bonding patterns.
E.D. Jemmis, P. Parameswaran, A.K. Phukan
Mol. Phys. 103 (2005) 897-903.
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Electronic structure and bonding of β-rhombohedral boron using cluster fragment approach.
D.L.V.K. Prasad, M.M. Balakrishnarajan, E.D. Jemmis
Phys. Rev. B - Condens. Matter Mater. Phys. 72 (2005) 195102.
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Condensed two- and three-dimensional aromatic systems: A theoretical study on the relative stabilities of isomers of CB19H16, B20H15Cl, and B20H14Cl2.
E.D. Jemmis, B. Pathak, A. Anoop
Inorg. Chem. 44 (2005) 7184-7188.
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Theoretical studies in organolithium chemistry.
E.D. Jemmis, G. Gopakumar
The Chemistry of Organolithium Compounds, John Wiley & Sons, Ltd, Chichester, UK (2004) 1-45. Read more...
Reduction of 1,4-dichlorobut-2-yne by titanocene to a 1,2,3-butatriene. Formation of a 1-titanacyclopent-3-yne and a 2,5-dititanabicyclo[2.2.0]hex-1(4)- ene.
V. V. Burlakov, P. Arndt, W. Baumann, A. Spannenberg, U. Rosenthal, P. Parameswaran, E.D. Jemmis
Chem. Commun. 10 (2004) 2074-2075. Read more...
Does a Sterically Bulky Group Occupy the Equatorial Site in Trigonal Bipyramidal Phosphorus?.
P. Kommana, N.S. Kumar, J.J. Vittal, E.G. Jayasree, E.D. Jemmis, K.C.K. Swamy
Org. Lett. 6 (2004) 145-148.
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Structure, reactivity and aromaticity of acenes and their BN analogues: A density functional and electrostatic investigation.
A.K. Phukan, R.P. Kalagi, S.R. Gadre, E.D. Jemmis
Inorg. Chem. 43 (2004) 5824-5832.
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Structure and Neutral Homoaromaticity of Metallacyclopentene, -pentadiene, -pentyne, and -pentatriene: A Density Functional Study.
E.D. Jemmis, A.K. Phukan, H. Jiao, U. Rosenthal
Organometallics. 22 (2003) 4958-4965.
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Effect of Metal Complexation on Ring Opening of Bowl-Shaped Hydrocarbons: Theoretical Study.
E.D. Jemmis, P. Parameswaran, A. Anoop
Int. J. Quantum Chem. 95 (2003) 810-815.
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Face-selectivity in [4+2]-cycloadditions to novel polycyclic benzoquinones. Remarkable stereodirecting effects of a remote cyclopropane ring and an olefinic bond.
G. Mehta, C. Le Droumaguet, K. Islam, A. Anoop, E.D. Jemmis
Tetrahedron Lett. 44 (2003) 3109-3113.
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Nonplanarity at Tri-coordinated Aluminum and Gallium: Cyclic Structures for X3Hnm (X = B, Al, Ga).
G.N. Srinivas, A. Anoop, E.D. Jemmis, T.P. Hamilton, K. Lammertsma, J. Leszczynski, H.F. Schaefer
J. Am. Chem. Soc. 125 (2003) 16397-16407.
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Boron, Borides and Boranes.
E.D. Jemmis
Proceedings of Asia Academic Seminar on New Materials, ARCI (India) and JSPS (Japan) (2003) 19-26.
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Ab-initio molecular orbital studies on the structural isomers of C3Si2H4.
E.D. Jemmis, R. Saradha, A. Saieswari, E.G. Jayasree
Indian J. Chem. - Sect. A Inorganic, Phys. Theor. Anal. Chem. 42 (2003) 2382-2391.
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Condensed polyhedral boranes and analogous organometallic clusters: A molecular orbital and density functional theory study on the cap-cap interactions.
E.D. Jemmis, P.D. Pancharatna
Appl. Organomet. Chem. 17 (2003) 480-492.
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The Rearrangement of Dicarboranyl Methyl Cation: A Possible Synthetic Strategy Toward Cationic closo-Tricarbaboranes.
E.D. Jemmis, E.G. Jayasree
Inorg. Chem. 42 (2003) 7725-7727.
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Stabilization of tricoordinate pyramidal boron: Theoretical studies on CBSiH5, BSi2H5, CBGeH5, and CBSnH5.
K.T. Giju, A.K. Phukan, E.D. Jemmis
Angew. Chem. Int. Ed. 42 (2003) 539-542.
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Analogies between Boron and Carbon.
E.D. Jemmis, E.G. Jayasree
Acc. Chem. Res. 36 (2003) 816-824.
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Magic Electron Counts and Bonding in Tubular Boranes.
M.M. Balakrishnarajan, R. Hoffmann, P.D. Pancharatna and E.D. Jemmis
Inorg. Chem. 42 (2003) 4650-4659
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The Relation Between Polyhedral Borane Sandwiches and Endohedral Complexes; the Electronic Structure and Stability of X@YmBnHn+mq (X = He, Ne, Li, Be; Y = B, C, Si; m = 0-3; n = 12-9; q = -2 to +2), (C2B4H6)2Xq (X = Li, Al, Si; q = -3, -1, 0) and X2@B17H1.
E.D. Jemmis, E.G. Jayasree
Collect. Czechoslov. Chem. Commun. 67 (2002) 965-990.
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Will an η3 -Si3H3 Ligand Form Sandwich Compounds with Main Group Elements? [ J. Am. Chem. Soc. 122 (2000) 1725-1728]
G.N. Srinivas, T.P. Hamilton, E.D. Jemmis, M.L. McKee, K. Lammertsma
J. Am. Chem. Soc. 122 (2002) 3799-3799.
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Dependence of the structure and stability of cyclocumulenes and cyclopropenes on the replacement of the CH2 group by titanocene and zirconocene: A density functional theory study.
E.D. Jemmis, A.K. Phukan, K.T. Giju
Organometallics. 21 (2002) 2254-2261.
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Control of stability through overlap matching: Closo-carborynes and closo-silaborynes.
B. Kiran, A. Anoop, E.D. Jemmis
J. Am. Chem. Soc. 124 (2002) 4402-4407.
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Structures, stabilities, and ionization potentials of dodecahedrane endohedral complexes.
D. Moran, F. Stahl, E.D. Jemmis, H.F. Schaefer, P.V.R. Schleyer
J. Phys. Chem. A. 106 (2002) 5144-5154.
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Cationic closo carboranes - promising weakly coordinating ions.
E.D. Jemmis, M. Ramalingam, E.G. Jayasree
J. Comput. Chem. 22 (2001) 1542-1551.
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Is borazine aromatic? Unusual parallel behavior between hydrocarbons and corresponding B-N analogues.
B. Kiran, A.K. Phukan, E.D. Jemmis
Inorg. Chem. 40 (2001) 3615-3618.
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Missing hydrogens in B19H20-? Application of electron counting rule for edge-sharing macropolyhedral boranes.
E.D. Jemmis, M.M. Balakrishnarajan, P.D. Pancharatna
Inorg. Chem. 40 (2001) 1730-1731.
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Polyhedral boranes and elemental boron: Direct structural relations and diverse electronic requirements.
E.D. Jemmis, M.M. Balakrishnarajan
J. Am. Chem. Soc. 123 (2001) 4324-4330.
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A theoretical study of transition metal complexes of C60 and C70 and their ring-opened alternatives.
E.D. Jemmis, P.K. Sharma
J. Mol. Graph. Model. 19 (2001) 256-265.
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Structure and bonding of metallacyclocumulenes, radialenes, butadiyne complexes and their possible interconversion: A theoretical study.
E.D. Jemmis, A.K. Phukan, U. Rosenthal
J. Organomet. Chem. 635 (2001) 204-211.
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A unifying electron-counting rule for macropolyhedral boranes, metallaboranes, and metallocenes.
E.D. Jemmis, M.M. Balakrishnarajan, P.D. Pancharatna
J. Am. Chem. Soc. 123 (2001) 4313-4323.
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C-H...π interactions involving acetylene: An ab initio MO study.
E.D. Jemmis, G. Subramanian, A. Nowek, R.W. Gora, R.H. Sullivan, J. Leszczynski
J. Mol. Struct. 556 (2000) 315-320.
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The Relation Between Polymorphs of Elements and Their Compounds: The Story of Boron.
E.D. Jemmis
Indian Science Congress 2000 Pune; Published by CSIR New Delhi (2000).
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Aza-bowls: Synthesis and molecular structure of triaza-[3]-peristylane.
G. Mehta, R. Vidya, P.K. Sharma, E.D. Jemmis
Tetrahedron Lett. 41 (2000) 2999-3002.
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Electronic requirements of polycondensed polyhedral boranes [5].
M.M. Balakrishnarajan, E.D. Jemmis
J. Am. Chem. Soc. 122 (2000) 4516-4517.
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Ab initio predictions on novel stuffed polyhedral boranes [4].
E.D. Jemmis, M.M. Balakrishnarajan
J. Am. Chem. Soc. 122 (2000) 7392-7393.
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Will an η3-Si3H3 ligand form sandwich compounds with main group elements?.
G.N. Srinivas, T.P. Hamilton, E.D. Jemmis, M.L. McKee, K. Lammertsma
J. Am. Chem. Soc. 122 (2000) 1725-1728.
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Exohedral η5- and η6-Transition Metal Organometallic Complexes of C60 and C70: A Theoretical Study.
E.D. Jemmis, M. Manoharan and P.K. Sharma
Organometallics 19 (2000) 1879-1887.
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Generation and Identification of Ionic and Neutral Dithioformic Acid [HC(S)SH], Dimercaptocarbene [HSCSH]+/., and Dithiirane [H2C(S2)]+/.: A Neutralization - Reionization Mass Spectrometry and Theoretical Study.
S. Vivekananda, R. Srinivas, M. Manoharan and E.D.Jemmis
J. Phys. Chem. 103 (1999) 5123-5128.
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An ab initio MO Study of the Diverse Si3 H3+ Isomers.
G.N. Srinivas, E.D. Jemmis, A.A. Korkin and P.v.R. Schleyer
J. Phys. Chem. 103 (1999) 11034-11039.
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Generation and characterization of ionic and neutral thiocarbonylthiocyanate [S=C=S - C≃N](+/0) by neutralization-reionization mass spectrometry [1].
S. Vivekananda, R. Srinivas, M.M. Balakrishnarajan, E.D. Jemmis
Rapid Commun. Mass Spectrom. 13 (1999) 971-974.
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Strategies to stabilize exohedral η5-and η6-fullerene transition metal organometallic complexes: A molecular orbital treatment.
E.D. Jemmis, M. Manoharan
Curr. Sci. 76 (1999) 1122-1126.
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Chiral recognition and the determination of optical purity of some amino acid ester salts using monosaccharides as chiral selectors under liquid secondary ion mass spectral conditions.
P. Krishna, S. Prabhakar, M. Manoharan, E.D. Jemmis, M. Vairamani
Chem. Commun. (1999) 1215-1216.
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[n]Peristylanes and [n]oxa[n]peristylanes (n = 3-6): A theoretical study.
P.K. Sharma, E.D. Jemmis, R. Vidya, G. Mehta
J. Chem. Soc. Perkin Trans. 2. (1999) 257-262.
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X-ray crystallographic and theoretical studies of substituted phenyl 3,5-di[N-methyl] carbamoyl-1,4-dihydropyridines: Targets for Ca2+ antagonist.
M.B. Sagar, K. Ravikumar, S. Mehdi, Y.S. Sadanandam, K.T. Giju, E.D. Jemmis
J. Chem. Crystallogr. 29 (1999) 481-491.
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An ab initio and matrix isolation infrared study of the 1:1 C2H2- CHCl3 adduct.
E.D. Jemmis, K.T. Giju, K. Sundararajan, K. Sankaran, V. Vidya, K.S. Viswanathan, J. Leszczynski
J. Mol. Struct. 510 (1999) 59-68.
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Aromaticity in X3Y3H6 (X = B, Al, Ga; Y = N, P, As), X3Z3H3 (Z = O, S, Se), and Phosphazenes. Theoretical Study of the Structures, Energetics, and Magnetic Properties.
E.D. Jemmis and B. Kiran
Inorg. Chem. 37 (1998) 2110-2116.
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"Isolobal Relationships" in "The Encyclopedia of Computational Chemistry"
E.D. Jemmis and K.T. Giju
John Wiley Sons: Chichester 2 (1998) 1449-1455.
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Ab initio HF and density functional theory studies of C60@Si60.
E.D. Jemmis, J. Leszczynski, E. Osawa
Fuller. Sci. Technol. 6 (1998) 271-281.
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Novel mechanism for interesting C-C coupling and cleavage reactions and control of thermodynamic stability involving [L2M(μ-CCR)2ML2] and [L2M(μ-RCC-CCR)ML2] complexes (M = Ti, Zr; L = η5-C5H5, Cl, H; R = H, F, CN): A theoretical study.
E.D. Jemmis, K.T. Giju
J. Am. Chem. Soc. 120 (1998) 6952-6964.
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Ionic to Covalent Bonding: A Density FunctionalTheory Study of the Linear and Bent X2Y3 monomers (X = B, Al, Ga, In; Y= O, S, Se).
K.T. Giju, E.D. Jemmis and J. Leszczynski
Electronic Journal of Chemistry. 2 (1997) 130-138.
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Organometallic Analogs of cyclobutadiene dication: An ab initio MO and Density Functional study of the symmetrical Planar and Puckered [WL2(m-CR)]2complexes (L = H, Me, F, OH; R = H, F, Me).
E.D. Jemmis and K.T. Giju
Organometallics 16 (1997) 1425-1429.
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The Exotic Structures of Si2B2H4 Isomers.
E.D. Jemmis, G. Subramanian, A.A. Korkin, M. Hofmann and P.v.R. Schleyer
J. Phys. Chem. 101 (1997) 919-925.
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H-bridged structures for tetrahedranes A4H4 (A = C, Si, Ge, Sn, and Pb).
G.N. Srinivas, E.D. Jemmis
J. Am. Chem. Soc. 119 (1997) 12968-12973.
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The remarkably stabilized trilithiocyclopropenium ion, C3Li3+, and its relatives.
E.D. Jemmis, G. Subramanian, A.J. Kos, P.V.R. Schleyer
J. Am. Chem. Soc. 119 (1997) 9504-9512.
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To Couple or Not to Couple: The Dilemma of Acetylide Carbons in [(η5-C5H5)2M(μ-CCR) 2M(η5-C5H5)2] Complexes (M = Ti, Zr) - A Theoretical Study for R = H, F.
E.D. Jemmis, K.T. Giju
Angew. Chem. Int. Ed. 36 (1997) 606-608.
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Structure and bonding in B10X2H10 (X = C and Si). The kinky surface of 1,2-dehydro-o-disilaborane.
E.D. Jemmis, B. Kiran
J. Am. Chem. Soc. 119 (1997) 4076-4077.
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Ab initio studies on disubstituted closo-icosahedral heteroboranes, X2B10H10 (X = CH, SiH, N, P, and Sb).
E.D. Jemmis, B. Kiran, D. Coffey
Chem. Ber. 130 (1997) 1147-1150.
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Tautomeric rearrangements in mono- and dichalcogenide analogs of formic acid, HC(X)YH (X, Y = O, S, Se, Te) : A theoretical study.
E.D. Jemmis, K.T. Giju, J. Leszczynski
J. Phys. Chem. A. 101 (1997) 7389-7395.
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Contrasting stabilities of classical and bridged pyramidal Si3H3X molecules (X = BH-, CH, N, NH+, NO, SiH, P, PH+, and PO).
E.D. Jemmis, G.N. Srinivas
J. Am. Chem. Soc. 118 (1996) 3738-3742.
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Bond localization in annelated benzenes: An additivity scheme.
E.D. Jemmis, B. Kiran
J. Org. Chem. 61 (1996) 9006-9008.
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Molecular electrostatic potential topographical studies on the structural motifs of C60.
E.D. Jemmis, G. Subramanian, G. N. Sastry, G. Mehta, R.N. Shirsat, S.R. Gadre
J. Chem. Soc. Perkin Trans. 2 (1996) 2343-2346.
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An ab initio MO Study of Perfluoro-effect in Thermal Cyclization of Buta-1,3-diene to Cyclobutene.
K.T. Giju and E.D.Jemmis
J. Mol. Struct. Theochem. 388 (1996) 201-208.
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Geometries of Three-Membered Rings in Triangulanes and Spirocyclopropanated Bicyclopropylidenes: Experimental Studies and a General Bond Increment Scheme.
R. Boese, T. Haumann, E.D. Jemmis, B. Kiran, S. Kozhushkov and A. de Meijere
Liebigs Ann. (1996) 913-919.
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ab initio Study of the Eight-Vertex closo-Heteroboranes X2B6H, (X=CH, SiH, GeH, SnH, and PbH), Is the Hexagonal Bipyramid a viablealternative?
E.D. Jemmis, G. Subramanian and M.L. McKee
J. Phys. Chem. 100 (1996) 7014-7017.
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Elemental Boron Route to Stuffed Fullerenes.
E.D. Jemmis, and B. Kiran
In Computational Chemistry: Reviews of Current Trends, 1 (1996) 175-184.
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H-Bridged Alternatives to the Homologues of Cyclopropane.
G.N. Srinivas, B. Kiran and E.D. Jemmis
J. Mol. Str. Theochem., 361, 205-210 (1996).
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(SiC)60, An Idealized Inverse Superatom?
S. Osawa, M. Harada, E. Osawa, B. Kiran, E.D. Jemmis
Fullerene Science and Technology 2 (1995) 225-239.
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Short Synthetic Approach Towards Triindenotriphenylene (Hemifullerene) System.
G. Mehta, G.V.R.Sharma, M.A. Krishnakumar, T.V. Vedavyasa and E.D. Jemmis
J. Chem. Soc. Perkin Trans. 1 (1995) 2529-2530.
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B3H3X3+ (X = H, F, and Li): Ab Initio MO Study.
E.D. Jemmis, G. Subramanian
Inorg. Chem. 34 (1995) 6559-6561.
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Electronic structure of X(2)Y(3) molecules (X=B,Al,Ga; Y=O,S): A theoretical study.
E.D. Jemmis, G. Subramanian, S.S. Kumar, J. Leszczynski
Proc. Indian Acad. Sci. - Chem. Sci. 107 (1995) 423-429.
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Group 14 Analogs of the Cyclopropenium Ion: Do They Favor Classical Aromatic Structures?.
E.D. Jemmis, G.N. Srinivas, J. Leszczynski, J. Kapp, A.A. Korkin, P.v.R. Schleyer
J. Am. Chem. Soc. 117 (1995) 11361-11362.
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Closo-boranes, -carboranes, and -silaboranes: A topographical study using electron density and molecular electrostatic potential.
E.D. Jemmis, G. Subramanian, I.H. Srivastava, S.R. Gadre
J. Phys. Chem. 98 (1994) 6445-6451.
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Electronic structure and stability of closo-heteroboranes, XYBnHn (n = 3-5; X, Y = N, CH, P, and SiH): An ab initio MO study.
E.D. Jemmis, G. Subramanian
J. Phys. Chem. 98 (1994) 9222-9226.
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Torsional barriers in H2B=XCH3 (X = NH, O, PH, and S).
E.D. Jemmis, G. Subramanian
J. Phys. Chem. 98 (1994) 8937-8939.
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Isomer Preferences in 5-, 6-, and 7-Vertex Monoheteroboranes - A Theoretical Study.
E.D. Jemmis, G. Subramanian, B. V. Prasad
Inorg. Chem. 33 (1994) 2046-2048.
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Pyramidal Structures with a B3H6 Ring. Possibility of Terminal Hydrogens opposite the Capping Group.
E.D. Jemmis, G. Subramanian, N. Srinivas
Inorg. Chem. 33 (1994) 2317-2319.
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A covalent way to stuff fullerenes.
E.D. Jemmis, B. Kiran
Curr. Sci. 66 (1994) 766-767.
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Possibility of bond stretch isomerism in [Cp(CO)2M]2(μ-E) complexes (M = Mn, Re, Cr and W; E S, Se and Te); a molecular orbital study.
E.D. Jemmis, P.N.V.P. Kumar, G.N. Sastry
J. Organomet. Chem. 478 (1994) 29-36.
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Ab initio MO studies on the isomers of Si2BH3.
G. Subramanian, E.D. Jemmis, B. V. Prasad
Chem. Phys. Lett. 217 (1994) 296-301.
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Silicon-Coated Fullerenes, (SiC) n , n = 20 to 60. Preliminary Evaluation of a New Class of Heterofullerenes.
M. Harada, S. Osawa, E. Osawa, E.D. Jemmis
Chem. Lett. 23 (1994) 1037-1040.
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Synthetic strategies towards C70: molecular mechanics and MNDO calculations on pinakene, C28H14 and related molecules.
E.D. Jemmis, G.N. Sastry, G. Mehta
J. Chem. Soc. Perkin Trans. 2. (1994) 437.
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An approach to functionalized cubanes. Regioselectivities and frontier molecular orbital analysis in the addition of dimethyl cyclobutadiene-1,2-dicarboxylate to quinones.
G. Mehta, M.B. Viswanath, E.D. Jemmis, G.N. Sastry
J. Chem. Soc. Perkin Trans. 2.(1994) 433.
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Electronic structure study of the reactivity centres in Ti8C12 clusters.
G.N. Srinivas, H. Srinivas, E.D. Jemmis
Proc. Indian Acad. Sci. - Chem. Sci. 106 (1994) 169-181.
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Contrasting structures of pyramidal carbocations and their silicon analogues.
E.D. Jemmis, G. Subramanian, B. V. Prasad, S. Tsuzuki, K. Tanabe
Angew. Chem. Int. Ed. 32 (1993) 865-867.
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Structure of μ-S2CPR3 Complexes. Direction of Tilting and Compatibility of Fragment Orbitals.
E.D. Jemmis, G. Subramanian, B. V. Prasad
Organometallics. 12 (1993) 4267-4268.
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Synthetic strategies towards C60. Molecular mechanics and MNDO study on sumanene and related structures
G.N. Sastry, E.D. Jemmis, G. Mehta, S.R. Shah
J. Chem. Soc. Perkin Trans. 2 (1993) 1867-1871.
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Structure and stabilities of the isomers of SiB2H4: Chem. Phys. Lett. 200 (1992) 567.
G. Subramanian, E.D. Jemmis
Chem. Phys. Lett. 204 (1993) 393.
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Close-Silaboranes and closo-Carboranes: Contrasting Relative Stabilities and Breakdown of the Rule of Topological Charge Stabilization.
E.D. Jemmis, L. Radom, G. Subramanian
J. Am. Chem. Soc. 114 (1992) 1481-1483.
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Electronic Structure of Triple-Decker Sandwich Complexes with P6 Middle Rings. Synthesis and X-ray Structure Determination of Bis(η5-1,3-di-tert-butylcyclopentadienyl)(μ-η6:η6-hexaphosphorin)diniobium.
A.C. Reddy, E.D. Jemmis, O.J. Scherer, R. Winter, G. Heckmann, G. Wolmershäuser
Organometallics. 11 (1992) 3894-3900.
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Helides of carbon and silicon: an ab initio study of their geometric and electronic structures.
E.D. Jemmis, M.W. Wong, H.B. Bürgi, L. Radom
J. Mol. Struct. THEOCHEM. 261 (1992) 385-401.
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Structure and stabilities of the isomers of SiB2H4.
G. Subramanian, E.D. Jemmis
Chem. Phys. Lett. 200 (1992) 567-572.
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Quest for Higher Ladderanes: Oligomerization of a Cyclobutadiene Derivative.
G. Mehta, M.B. Viswanath, G.N. Sastry, E.D. Jemmis, D.S.K. Reddy, A.C. Kunwar
Angew. Chem. Int. Ed. 31 (1992) 1488-1490.
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Electronic Structure and Reactivity of Carbynyl Cation (CR+) Bridged Binuclear Transition-Metal Complexes.
E.D. Jemmis, B. V. Prasad
Organometallics. 11 (1992) 2528-2533.
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Boron Analogs of Cyclopropenium Cation: B3H6+, the First Three-Membered Nonplanar 2π Aromatic.
E.D. Jemmis, G. Subramanian, G. N. Srinivas
J. Am. Chem. Soc. 114 (1992) 7939-7941.
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Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with gg and gtg' sequences.
S. Tsuzuki, L. Schäfer, H. Gotē, E.D. Jemmis, H. Hosoya, K. Siam, K. Tanabe, E. Ōsawa
J. Am. Chem. Soc. 113 (1991) 4665-4671.
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Electronic Origin for the Geometric Preferences of HM3(CO)10(μ-CR) Compounds.
E.D. Jemmis, B. V. Prasad
Organometallics. 10 (1991) 3613-3620.
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Molecular orbital study of the structure and stability of transition metal polyhedral borane complexes. Position of bridging hydrogens.
E.D. Jemmis, P.N.V.P. Kumar, G.N. Sastry
Polyhedron. 9 (1990) 2359-2370.
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Dyotropic rearrangements of Cp2Zr ligand complexes; a theoretical study.
G.N. Sastry, E.D. Jemmis
J. Organomet. Chem. 388 (1990) 289-299.
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Structure and bonding in metallocenes and oligomers.
E.D. Jemmis, A.C. Reddy
Proc. Indian Acad. Sci. - Chem. Sci. 102 (1990) 379-393.
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Analogy between trivalent boron and divalent silicon.
E.D. Jemmis, B. V. Prasad, S. Tsuzuki, K. Tanabe
J. Phys. Chem. 94 (1990) 5530-5535.
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Electronic Structure and Bonding in Tetradecker Sandwich Complexes.
E.D. Jemmis, A.C. Reddy
J. Am. Chem. Soc. 112 (1990) 722-727.
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Isolobal analogy between trivalent boron and divalent silicon.
E.D. Jemmis, PV A Prasad, B. V. Prasad, S. Tsuzuki, K. Tanabe
Proc. Ind. Acad. Sci. - Chem. Sci. 102 (1990) 107-115.
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Application of DataBase in Transition Metal Organometallic Reaction Mechanisms.
E.D. Jemmis, G.N. Sastry
Proceedings of Seminar-cum-Workshop on Database Application in Physical Sciences ed. T.K. Ghosh and K. Guruvayurappan, BARC, Bombay (1990) 10-17.
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Computational studies of prismane, helvetane/israelane and asterane.
E.D. Jemmis, E. Osawa, J.M.Rudzinski, D.A. Barbiric
Proceedings of the NATO Advanced Research Workshop, ed. A. de Meijere, D. Reidel Publ., New York (1989).
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Site-and regioselective π4S + π2S cycloaddition of nitrileoxides to pyridazin-3-ones: Formation of novel 3a, 7a-dihydroisoxazolo[4, 5-d]pyridazin-4-ones.
T.N. Srinivasan, P.B. Sattur, K.R. Rao, A.S.B. Prasad, E.D. Jemmis
J. Heterocycl. Chem. 26 (1989) 553-555.
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Theoretical studies on the stabilities of 1,2- and 1,3-isomers of cyclic H4A2X2 (A=C, Si; X=0, S, CH2). The anomeric effect at Si.
P.N.V. Pavan Kumar, D.-X. Wang, B. Lam, T.A. Albright, E.D. Jemmis
J. Mol. Struct. 194 (1989) 183-190. Read more...
Theoretical studies on (μ-S2CR) bridged cyclopentadienyl molybdenum dimers.
B. V. Prasad, C. Satyanarayana Reddy, E.D. Jemmis
Inorganica Chim. Acta. 162 (1989) 281-285.
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The Richness of Structures Available to CpMS4MCp Complexes.
W. Tremel, R. Hoffmanr, E.D. Jemmis
Inorg. Chem. 28 (1989) 1213-1224.
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Structure and Bonding in L2M(μ-CCR)2ML2 and L2M(μ-RC4R)ML2 (L2M = Cp2Zr, Cp2Ti, R2Al, R(NR3)Be, (tmpda)Li, H2B, and H2C+). A Molecular Orbital Study.
P.N. Pavan Kumar, E.D. Jemmis
J. Am. Chem. Soc. 110 (1988) 125-131.
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To tilt or not to tilt? The dilemma of μ-C3R3 ligands in binuclear complexes,
E.D. Jemmis, B. V. Prasad
J. Organomet. Chem. 347 (1988) 401-411.
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Theoretical studies of (μ-CR) bridging complexes.
E.D. Jemmis, B. V. Prasad
Polyhedron. 7 (1988) 871-879.
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Structures and energies of [n]-prismanes.
E.D. Jemmis, J.M. Rudzinski and E. Osawa
Chem. Exp. 3 (1988) 109-112.
Electronic Structure of Triple-Decker Sandwich Compounds with P5, P6, As5, and CnHn as Middle Rings.
E.D. Jemmis, A.C. Reddy
Organometallics. 7 (1988) 1561-1564.
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Theoretical and experimental study of [2+2]-photoclosure approachtoward [7]-prismane analogs.
G. Mehta, S. Padma, E.D. Jemmis, G. Leela, E. Osawa, D.A. Barbiric
Tetrahedron Lett. 29 (1988) 1613-1616.
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Structure and bonding in (R2SiX)2 molecules (X = O, NH, CH2, or S; R = H).
E.D. Jemmis, P.N.V.P. Kumar, N.R.S. Kumar
J. Chem. Soc. Dalt. Trans. (1987) 271-273.
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Experimental and Theoretical Studies of the Bonding in CPCoS2N2.
G. Granozzi, M. Casarin, F. Edelmann, T.A. Albright, E.D. Jemmis
Organometallics. 6 (1987) 2223-2227.
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On the π2 S + π2 S pathways toward [n]-prismanes.
E.D. Jemmis, G. Leela
Proc. Indian Acad. Sci. - Chem. Sci. 99 (1987) 281-282.
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Synthesis of alkene-substituted pentacyclo[5.4.0.02,6.33,10.05,9]undecanes. 2. Photoelectron spectra and electronic structures of substituted pentacyclo[5.4.0.02,6.03,10.05,9]undecanes.
A.P. Marchand, C. Huang, R. Kaya, A.D. Baker, E.D. Jemmis, D.A. Dixon
J. Am. Chem. Soc. 109 (1987) 7095-7101.
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Reaction of L2W(μ-CR)2WL2 with C2R2. A Theoretical Study.
E.D. Jemmis, B. V. Prasad
J. Am. Chem. Soc. 109 (1987) 2560-2563.
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The fragment molecular orbital approach in organometallic reactivity. Reactions of the binuclear complexes.
E.D. Jemmis, B. V. Prasad
Proc. Indian Acad. Sci. - Chem. Sci. 99 (1987) 105-111.
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A D4D structure for [8]-prismane.
V.P. Reddy, E.D. Jemmis
Tetrahedron Lett. 27 (1986) 3771-3774.
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Agostic interactions as an alternative to octahedral ethylene-hydride complexes. β-CH bond activation.
P.N.V. Pavankumar, B. Ashok, E.D. Jemmis
J. Organomet. Chem. 315 (1986) 361-367.
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Theoretical study of the electronic structure and reactions of R2W(μ-CR)2WR2.
B.V.R.S.S.V. Prasad, A.D. Prasad, E.D. Jemmis
Proc. Indian Natn. Sci. Acad. 52A (1986) 764-775.
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Inevitability of agostic interactions. β-CH bond activation.
P.N.V. Pavan Kumar, B. Ashok, E.D. Jemmis
Recent Advancesin Catalysis and Catalytic Reaction Engineering, ed. P. Kanta Rao, Regional Research Lab, Hyderabad (1986) 285-293.
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A non-least motion pathway for 1,2-shift in cyclic vinyl cations.
E.D. Jemmis, K.S. Sarma, P.N.V. Pavankumar
J. Mol. Struct. THEOCHEM. 22 (1985) 305-311.
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Do Anomeric Effects Involving the Second-Row Substituents Cl, SH, and PH2 Exist? Stabilization Energies and Structural Preferences.
P. von Raeué Schlever, E.D. Jemmis, G.W. Spitznagel
J. Am. Chem. Soc. 107 (1985) 6393-6394.
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Stability of polyhedral borane anions and carboranes.
E.D. Jemmis, P.N. V Pavankumar
Proc. Indian Acad. Sci. - Chem. Sci. 93 (1984) 479-489.
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Lithium-stabilized methanonium IOns, Cli5-nHn+. A Therortical Study.
P. von Ragué Schleyer, B. Tidor, J. Chandrasekhar, E.U. Würthwein, A.J. Kos, E.D. Jemmis, B.T. Luke, J.A. Pople
J. Am. Chem. Soc. 105 (1983) 484-488.
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The geometries of tetracoordinate carbon.
E.D. Jemmis
Curr. Sci. 52 (1983) 1049-1053.
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Aromaticity in Three Dimensions. 4. Influence of Orbital Compatibility on the Geometry and Stability of Capped Annulene Rings with Six Interstitial Electrons.
E.D. Jemmis, P. von Ragué Schleyer
J. Am. Chem. Soc. 104 (1982) 4781-4788.
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Nobel Prizes: The course of chemical reactions.
E.D. Jemmis
Science today (1982) 53-54.
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Aromaticity, orbital size and relative stability of closo-carboranes.
E.D. Jemmis
Sci. Acad. Medals for Young Scientists - Lectures, Published by Indian National Science Academy, New Delhi, (1982) 94-103.
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Overlap Control and Stability of Polyhedral Molecules. closo-Carboranes.
E.D. Jemmis
J. Am. Chem. Soc. 104 (1982) 7017-7020.
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Lithiated Carbocations. The Generation, Structure, and Stability of CLi5+.
E.D. Jemmis, J. Chandrasekhar, E.U. Würthwein, P. von Ragué Schleyer, J.W. Chinn, F.J. Landro, R.J. Lagow, B. Luke, J.A. Pople
J. Am. Chem. Soc. 104 (1982) 4275-4276.
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The [4.4.4.4]Fenestranes and[2.2.2.2]paddlane. Prospects for the realization of planar tetracoordinate carbon?.
E.U. Würthwein, J. Chandrasekhar, E.D. Jenmis, P. von Ragué Schleyer
Tetrahedron Lett. 22 (1981) 843-846.
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1,2-Dilithioethane. A Molecular Orbital Study.
A.J. Kos, E.D. Jemmis, P. Von Ragué Schleyer, R. Gleiter, U. Fischbach, J.A. Pople
J. Am. Chem. Soc. 103 (1981) 4996-5002.
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Geometries and Energies of Dilithioethylene Isomers and of Vinyl Lithium. An Ab Initio Study.
Y. Apeloig, T. Clark, A.J. Kos, E.D. Jemmis, P.V.R. Schleyer
Isr. J. Chem. 20 (1980) 43-50.
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Cleaving CC Bonds in Cyclopropenium Ions.
E.D. Jemmis, R. Hoffmann
J. Am. Chem. Soc. 102 (1980) 2570-2575.
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Cp2M2(CO)4 - Quadruply Bridging, Doubly Bridging, Semibridging, or Nonbridging?.
E.D. Jemmis, A.R. Pinhas, R. Hoffmann
J. Am. Chem. Soc. 102 (1980) 2576-2585.
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Unusual M-C-H angles, C-H bond activation, and α-hydrogen abstraction in transition metal carbene complexes.
R. Goddard, R. Hoffmann, E.D. Jemmis
J. Am. Chem. Soc. 102 (1980) 7667-7676.
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Quantenchemische Berechnung der Absorption von Wasserstoff in tetraedrischen und oktaedrischen Clustern des Nickels, Palladiums und Platins.
H.H. Dunken, E. Jemmis
Zeitschrift Für Chemie. 20 (1980) 454-455.
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The Unusual Structures, Energies, and Bonding of Lithium-Substituted Alienes, Propynes, and Cyclopropenes.
E.D. Jemmis, J. Chandrasekhar, P. von Ragué Schleyer
J. Am. Chem. Soc. 101 (1979) 2848-2856.
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Stabilization of D3h Pentacoordinate Carbonium Ions. Linear Three-Center-Two-Electron Bonds. Implications for Aliphatic Electrophilic Substitution Reactions.
E.D. Jemmis, J. Chandrasekhar, P. v. R. Schleyer
J. Am. Chem. Soc. 101 (1979) 527-533.
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Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation.
J. Chandrasekhar, E.D. Jemmis, P. von Ragué Schleyer
Tetrahedron Lett. 20 (1979) 3707-3710.
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Structure and bonding of CH2Li2 dimers.
E.D. Jemmis, P. von Ragué Schleyer, J.A. Pople
J. Organomet. Chem. 154 (1978) 327-335.
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Ab Initio Scf-Mo Study of Cyclopentadienylberyllium Hydride and of Beryllocene.
E.D. Jemmis, P.V.R. Schleyer, S. Alexandratos, A. Streitwieser, H.F. Schaefer
J. Am. Chem. Soc. 100 (1978) 5695-5700.
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Ab initio structures of allyllithium.
T. Clark, E.D. Jemmis, P. v. R. Schleyer, J.S. Binkley, J.A. Pople
J. Organomet. Chem. 150 (1978) 1-6.
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CH3O+ and CH2=O+H: High barrirs to isomerization.
P.V.R. Schleyer, E.D. Jemmis, J.A. Pople
Chem. Commun. (1978) 190-191.
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The Curious Structure of the Lithiocarbon1 C3Li4.
E.D. Jemmis, D. Poppinger, P. von R. Schleyer, J. A. Pople
J. Am. Chem. Soc. 99 (1977) 5796-5798.
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Thermal and photochemical transformations of tetraphenyl-p-dioxin and tetraphenyl-p-dithiin.
S. Lahiri, V. Dabral, V. Bhat, E.D. Jemmis, M. V George
Proc. Indian Acad. Sci. Sect. A. 86 (1977) 1-14.
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Shape and Angle Strain in Organic Intermediates. A Model Study of Alkyl Radicals, Anions, and Cations.
E.D. Jemmis, R.S. Paul von, V. Buss, L.C. Allen
J. Am. Chem. Soc. 98 (1976) 6483-6489.
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Stabilization of Planar Tetracoordinate Carbon.
J.B. Collins, J.D. Dill, E.D. Jemmis, Y. Apeloig, P. von R. Schleyer, J.B. Collins, E.D. Jemmis, P. von R. Schleyer, R. Seeger, J.A. Pople
J. Am. Chem. Soc. 98 (1976) 5419-5427.
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