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Conformational energy surfaces of triplet‐state isomeric methyloxiranes
Author(s) -
Demaré G. R.,
Peterson M. R.,
Csizmadia I. G.,
Strausz O. P.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010206
Subject(s) - maxima and minima , saddle point , chemistry , gaussian , hypersurface , ring (chemistry) , hamiltonian (control theory) , potential energy , rotation (mathematics) , torsion (gastropod) , crystallography , molecular physics , atomic physics , computational chemistry , physics , geometry , mathematics , pure mathematics , mathematical analysis , medicine , mathematical optimization , organic chemistry , surgery
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 structuresenergy surfaces E (θ 1 , θ 2 ) were generated, where θ 1 measures the methyl rotation and θ 2 is associated with the torsion about the other CC bond. For the third structurean energy hypersurface E (θ 1 , θ 2 , θ 3 ) was generated, where energy was a function of methyl rotation θ 1 and two nonequivalent CO rotations θ 2 and θ 3 . 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 C 3 H 6 O species possessed rather flexible structures.