A comparative ab initio study of the geometry and force field of thionformic acid with formic and thiolformic acids

Philip George, Charles W. Bock, Ann Marie Schmiedekamp

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The energy and force field for the planar cis and trans conformers of thionformic acid have been calculated using the 4-31 G basis set, augmented by a complete set of d-functions on the sulfur atom, with full geometry optimization. Extensive comparisons are made between the changes in geometry and selected force constants in going from cis- (chain) to the trans- (ring) structures of thionformic, thiolformic and formic acid. These changes are discussed in terms of a hydrogen bonding type of interaction in the OH⋯S, SH⋯O and OH⋯O structural units respectively. Of the thioacid conformers, the trans-thiol is found to be the most stable; the trans-thion and cis-thiol both about 10 kJ mol-1 less stable; and the cis-thion the least stable by about 38 kJ mol-1.

Original languageEnglish (US)
Pages (from-to)363-374
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume76
Issue number4
DOIs
StatePublished - Jan 1 1981

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Formates
formic acid
Sulfhydryl Compounds
field theory (physics)
thiols
acids
Acids
Geometry
Hydrogen Bonding
geometry
Sulfur
Hydrogen bonds
ring structures
Atoms
sulfur
optimization
hydrogen
atoms
interactions
energy

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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A comparative ab initio study of the geometry and force field of thionformic acid with formic and thiolformic acids. / George, Philip; Bock, Charles W.; Schmiedekamp, Ann Marie.

In: Journal of Molecular Structure: THEOCHEM, Vol. 76, No. 4, 01.01.1981, p. 363-374.

Research output: Contribution to journalArticle

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