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A non‐empirical molecular orbital study of valence tautomers of C 2 H 3 N
Author(s) -
Hopkinson Alan C.,
Lien Min H.,
Yates Keith,
Csizmadia Imre G.
Publication year - 1977
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/qua.560120212
Subject(s) - tautomer , valence (chemistry) , chemistry , basis set , azirine , computational chemistry , molecular orbital , carbene , cyclopropene , valence bond theory , crystallography , stereochemistry , molecule , density functional theory , ring (chemistry) , catalysis , organic chemistry
The valence tautomers of C 2 H 3 N have been examined by non‐empirical molecular orbital calculations using two split‐valence shell basis sets. All geometries were fully optimized using the 4–31G basis set and these structures were then used in 6–31G basis set calculations. The order of stability of the three possible cyclic isomers is 1‐azirine > cyclic carbene > 2‐azirine. The profiles for conversion of vinylmethylene into cyclopropene, vinylnitrene into 1‐arizine, and iminomethylene into 2‐azirine have all been shown to have barriers.