### 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 |
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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