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

Research output: Contribution to journalArticle

7 Scopus citations

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 languageEnglish (US)
Pages (from-to)161-167
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume388
Issue number1-3
StatePublished - Dec 11 1996

Keywords

  • Crystal
  • Potential energy surface
  • Rotamers
  • Thiourea

Fingerprint Dive into the research topics of 'Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide'. Together they form a unique fingerprint.

  • Cite this

    Chambers, C. C., Archibong, E. F., Mazhari, S. M., Jabalameli, A., Zubkowski, J. D., Sullivan, R. H., Valente, E. J., Cramer, C. J., & Truhlar, D. G. (1996). Quantum chemical conformational analysis and X-ray structure of 4-methyl-3-thiosemicarbazide. Journal of Molecular Structure: THEOCHEM, 388(1-3), 161-167.