Back
Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Sulfur-containing Compounds: III. Thioacrolein (CH2=CH–CH=S) and Thioglyoxal (S = CH–CH=S)
Journal article

Ab Initio Calculations of the Molecular Structures and the Electronic Properties of Sulfur-containing Compounds: III. Thioacrolein (CH2=CH–CH=S) and Thioglyoxal (S = CH–CH=S)

  • Ha, Tae-Kyu 1Laboratory of Physical Chemistry, Swiss federal Institute of Technology, Zurich, Switzerland
  • Nguyen, M. T. 2Laboratory of Quantum Chemistry, Catholic University of Leuven, Heverlee, Belgium
  • Vanquickenborne, L. 2Laboratory of Quantum Chemistry, Catholic University of Leuven, Heverlee, Belgium
Published in:
  • Zeitschrift für Naturforschung A. - Walter de Gruyter GmbH. - 1982, vol. 37, no. 2, p. 125-128
Physical and Theoretical Chemistry
Mathematical Physics
General Physics and Astronomy
English Abstract Results of ab initio SCF calculations on thioacrolein (CH2=CH-CH=S) and thioglyoxal (S=CH-CH=S) are reported. The geometries are optimized by the analytical gradient method using the double zeta (DZ) basis set. The trans conformers of these molecules are calculated to be more stable than the cis conformer by 2.06 and 4.31 kcal/mol, respectively.
Language
  • English
Open access status
closed
Identifiers
Persistent URL
https://sonar.ch/global/documents/168578
Statistics
Document views: 56 File downloads: