## Abstract

We present X-ray crystallographic results and gas-phase electronic structure calculations of the geometry of 4-methyl-3-thiosemicarbazide. Using the Hartree-Fock theory with a 6-31G* basis set, we calculated relative energies for eight different conformations. For the lowest-energy conformations of each of the four possible combinations of rotamers about the two C-N bonds, we also included electron correlation by Møller-Plesset second-order (MP2) perturbation theory with the same basis set. From these calculations, we selected the lowest-energy structure and calculated structural parameters at the MP2 level of theory with the larger correlation-consistent cc-pVDZ basis set. The geometry of the minimum-energy gas-phase structure is in good agreement with the structure observed experimentally in the crystal.

Original language | English (US) |
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Pages (from-to) | 161-167 |

Number of pages | 7 |

Journal | Journal of Molecular Structure: THEOCHEM |

Volume | 388 |

Issue number | 1-3 |

State | Published - Dec 11 1996 |

## Keywords

- Crystal
- Potential energy surface
- Rotamers
- Thiourea