ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The various isomers including stable structures, carbenes, and diradicals on the C3H4 surface have been investigated. The two carbenes propenylidene and cyclopropylidene have been found to have singlet ground states. Vinylmethylene is predicted to have a triplet ground state with a planar diradical type of structure. The syn and anti forms of this state are degenerate. This is in agreement with the observation of two triplet states in the electron spin resonance (ESR) spectra. The π electrons are found to be delocalized over the three carbons. The singlet diradical structures are found to be more stable than the carbene structures, which retain the CH2 (DOUBLE BOND) CH allylic structures. The orbital compositions of the frontier orbitals of all systems have been determined to examine the nature of these orbitals. © 1996 John Wiley & Sons, Inc.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
