A non‐empirical molecular orbital study of valence tautomers of C2H3N

Alan C. Hopkinson, Min H. Lien, Keith Yates, I. Csizmadia

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Abstract

The valence tautomers of C2H3N 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.

Original languageEnglish
Pages (from-to)355-368
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume12
Issue number2
DOIs
Publication statusPublished - 1977

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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