An ab initio study of pyruvic acid

P. Tarakeshwar, S. Manogaran

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

The geometries and vibrational frequencies of two conformers of pyruvic acid have been obtained at the ab initio second order Möller-Plesset level of theory using the 6-311++G** basis set. While the calculated geometries have been compared to the experimental microwave data, the vibrational frequencies have been assigned, using the experimental gas phase IR spectra of 13 isotopes of pyruvic acid by a recently developed scaling procedure (IRPROG). An attempt has been made to explain the stability of the eclipsed conformation over the staggered conformation of pyruvic acid by taking account of the molecular orbitals.

Original languageEnglish (US)
Pages (from-to)51-56
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume430
Issue number1-3
DOIs
StatePublished - Apr 14 1998

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Keywords

  • Ab initio calculations
  • Möller-Plesset
  • Pyruvic acid

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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