Spectroscopy, Structure and Bonding, Kinetics and Dynamics
Prof. E. Arunan will be giving an online lecture organized by the International Conference on Noncovalent Interactions on 5th July 2021, a part of a nine-lecture series by various researchers across three continents. Click here for information to join the webcast.
Click here to visit our group home page.
Our research focuses on molecular and van der Waals spectroscopy, chemical kinetics and dynamics and inter-intramolecular bonding. Our laboratory uses home-build facilities to do experiments and also carries out computational and modeling work to enhance our understanding.
We have built the first Pulsed Nozzle Fourier Transform Microwave Spectrometer in India. This is being used to study the rotational spectra of weakly bound complexes formed in a supersonic expansion. Based on the bulk properties, Pauling had concluded that water being a liquid can form hydrogen bonds and hydrogen sulphide remains a gas as it has weak van der Waals interactions. After a detailed investigations of a series of complexes formed by H2O and H2S, we showed that both can form hydrogen bonds. Following our efforts, IUPAC changed the definition of hydrogen bond in 2011. Microwave spectroscopic and theoretical investigations on argon-proparhyl alcohol led us to the 'carbon bonding', analogous to the hydrogen bonding. Our work on 'carbon bonding' has in a way completed the quest of chemists to find intermolecular bonding by atoms beyond hydrogen.
Shock tube studies are being carried out, in collaboration with Aerospace Engineering Department,
on the kinetics of unimolecular and bimolecular chemical reactions. A single pulse shock tube facility has been
used to study thermal decomposition of several molecules. This facility has also been used to measure the ignition
delay of fuels that are of interest to Space and Defense organizations. For more information,
please visit the website of the
Laboratory for Hypersonic and Shockwave Research (LHSR).
Effects of Multiple OH/SH Substitution on the H-Bonding/Stability versus Aromaticity of Benzene Rings: From Computational InsightsS. K. Pandey and E. ArunanChemistrySelect 6, 5120-5139 (2021)DOI: doi.org/10.1002/slct.202100689
P. Halder, M. S. Krishnan, and E. ArunanJ. Mol. Spectrosc. 370, 111277 (2020)DOI: 10.1016/j.jms.2020.111277
S. P. Gnanasekar and E. ArunanAust J. Chem. 73, 766-774 (2020)DOI: 10.1071/CH19557
A. Das and E. ArunanJ Chem Sci 131, 120 (2019)DOI: 10.1007/s12039-019-1707-5
A. Das, P. K. Mandal, F. J. Lovas, C. Medcraft, N. R. Walker and E. ArunanAngew. Chem. Intl. Ed. 57, 15199-15203 (2018)DOI: 10.1002/anie.201808162
Theoretical investigation of reaction kinetics and thermodynamics of the keto-enol tautomerism of 1, 3, 5-triazin-2, 4(1H, 3H)-dione and its substituted systems utilizing density functional theory and transition state theory methodsP. M. Singh, H. K. Chakravarty, S. K. Jain, A. Pathak, M. K. Singh and E. ArunanComput. Theor. Chem. 1141, 15-40 (2018)DOI: 10.1016/j.comptc.2018.08.013
E. E. Etim, P. Gorai, A. Das, S. K. Chakrabarti, and E. ArunanAdv. Space Res.61, 2870-2880 (2018)DOI: 10.1016/j.asr.2018.03.003