Conformational energy surfaces of triplet‐state isomeric methyloxiranes

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

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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Surface Energy
Interfacial energy
Energy
Flexible Structure
Flexible structures
Carbon Monoxide
Saddlepoint
Torsional stress
Torsion
Hypersurface
Critical point
propylene oxide

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Conformational energy surfaces of triplet‐state isomeric methyloxiranes. / Demaré, G. R.; Peterson, M. R.; Csizmadia, I.; Strausz, O. P.

In: Journal of Computational Chemistry, Vol. 1, No. 2, 1980, p. 141-148.

Research output: Contribution to journalArticle

Demaré, G. R. ; Peterson, M. R. ; Csizmadia, I. ; Strausz, O. P. / Conformational energy surfaces of triplet‐state isomeric methyloxiranes. In: Journal of Computational Chemistry. 1980 ; Vol. 1, No. 2. pp. 141-148.
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