FRONTIER MOLECULAR ORBITALS OF LIGANDS INTERACTING THROUGH ONE CARBON WITH A TRANSITION METAL


All web pages were generated using WEBMO and the calculations were carried out using GAUSSIAN suite of programs.
This page connects you to the pages with frontier molecular orbitals of small molecules and ligands which interact with transition metals
through a single carbon like CO and its analogs or a Carbene and its variations or non carbene ligands.
Clicking on the molecule name goes to the page showing the MOLECULAR ORBITALS.

To return to the main table of ligands and complexes click here.

1_CARBON_LIGANDS MOLECULAR ORBITALS GEOMETRY VIBRATIONS  Other Calculations COMMENTS
CARBON MONOXIDE and analogs




CO CARBON MONOXIDE



[CO]+
 CO_plus



[CO]-
 CO_minus



[CN]- CN_minus



[CF]+ CF_plus




CS




CSe



CARBENE LIGANDS




CH2
 CH2 (singlet)

H-C-H angle vs total free energy
 Walsh Diagram
for H-C-H bend
CH2 CH2 (triplet)

H-C-H angle and energy
CF2 CF2 (singlet)



CF2 CF2 (triplet)



C(CH3)(OCH3)
 C(CH3)(OCH3)


Fischer Carbene
C(OCH3)2 C(OCH3)2



NHC NHC



NHC_sat NHC_sat



OHC OHC


Oxygen analog of NHC
OHC_sat OHC_sat


Oxygen analog of NHC_sat
CAAC
 CAAC
CAAC
Representative Ligand.

CAAC_unsat
CAAC_unsat







Me-N=C
 MeNC



CH4
 CH4