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C 3 H 4 : Theoretical study of structures and stabilities of isomers
Author(s) -
Kakkar Rita,
Padhi Bhabani S.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:4<389::aid-qua8>3.0.co;2-u
Subject(s) - diradical , singlet state , chemistry , delocalized electron , carbene , atomic orbital , allylic rearrangement , ground state , natural bond orbital , triplet state , degenerate energy levels , molecular orbital , crystallography , computational chemistry , electron , atomic physics , density functional theory , molecule , physics , excited state , quantum mechanics , organic chemistry , catalysis
The various isomers including stable structures, carbenes, and diradicals on the C 3 H 4 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 CH 2 (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.