C{sub 3}H{sub 4}: Theoretical study of structures and stabilities of isomers

Journal Article · Wed May 15 04:00:00 EDT 1996 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1996)58:4<389::AID-QUA8>3.3.CO;2-L· OSTI ID:433464

Kakkar, R; Padhi, B S ^[1]

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1. Univ. of Delhi (India)

The various isomers including stable structures, carbenes, and diradicals on the C{sub 3}H{sub 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 {pi} 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{sub 2} = CH allylic structures. The orbital compositions of the frontier orbitals of all systems have been determined to examine the nature of these orbitals.

• OSTI ID: 433464
• Journal Information: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 4 Vol. 58; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ALKENES
CARBENES
ELECTRON SPIN RESONANCE
ISOMERS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
RADICALS