Conformational energy surfaces of triplet‐state isomeric methyloxiranes

G. R. Demaré, M. R. Peterson, I. Csizmadia, O. P. Strausz

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Abstract

A conformational study was carried out on the three ring‐opened structures of triplet methyloxirane with a minimal Gaussian basis set, within the unrestricted Hartree–Fock framework. For the two structures (Formula Presented.) energy surfaces E(θ1, θ2) were generated, where θ1 measures the methyl rotation and θ2 is associated with the torsion about the other CC bond. For the third structure (Formula Presented.) an energy hypersurface E(θ1, θ2, θ3) was generated, where energy was a function of methyl rotation θ1 and two nonequivalent CO rotations θ2 and θ3. Analysis of the surfaces revealed the locations and relative energies of the critical points (minima, saddle points, and maxima). The overall stereochemical finding was that these ring‐opened triplet C3H6O species possessed rather flexible structures.

Original languageEnglish
Pages (from-to)141-148
Number of pages8
JournalJournal of Computational Chemistry
Volume1
Issue number2
DOIs
Publication statusPublished - 1980

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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