### 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(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 structure (Formula Presented.) an 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.

Original language | English |
---|---|

Pages (from-to) | 141-148 |

Number of pages | 8 |

Journal | Journal of Computational Chemistry |

Volume | 1 |

Issue number | 2 |

DOIs | |

Publication status | Published - 1980 |

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### ASJC Scopus subject areas

- Chemistry(all)
- Computational Mathematics

### Cite this

*Journal of Computational Chemistry*,

*1*(2), 141-148. https://doi.org/10.1002/jcc.540010206

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

Research output: Contribution to journal › Article

*Journal of Computational Chemistry*, vol. 1, no. 2, pp. 141-148. https://doi.org/10.1002/jcc.540010206

}

TY - JOUR

T1 - Conformational energy surfaces of triplet‐state isomeric methyloxiranes

AU - Demaré, G. R.

AU - Peterson, M. R.

AU - Csizmadia, I.

AU - Strausz, O. P.

PY - 1980

Y1 - 1980

N2 - 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 CC 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 CO 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.

AB - 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 CC 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 CO 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.

UR - http://www.scopus.com/inward/record.url?scp=84986532553&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84986532553&partnerID=8YFLogxK

U2 - 10.1002/jcc.540010206

DO - 10.1002/jcc.540010206

M3 - Article

VL - 1

SP - 141

EP - 148

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 2

ER -