Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide

Candee C. Chambers, Edet F. Archibong, Sam M. Mazhari, Ali Jabalameli, Jeffrey D. Zubkowski, Richard H. Sullivan, Edward J. Valente, Christopher J. Cramer, Donald G. Truhlar

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7 Scopus citations


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 languageEnglish (US)
Pages (from-to)161-167
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-3
StatePublished - Dec 11 1996


  • Crystal
  • Potential energy surface
  • Rotamers
  • Thiourea

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