Vibrational analysis of pyruvate ion molecules and estimation of equilibrium constants for their hydrogen isotopic exchange reactions

Masato Kakihana, Makoto Okamoto

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

The infrared spectra (4000-200 cm-1) of CH3COCOONa and its four isotopic substitutions including 13C- and 18O-labeled modifications suspended in KBr disks were measured. Complete vibrational assignments were established on the basis of the isotope shifts of the fundamentals and a normal-coordinate analysis. From the normal-coordinate analysis a general valence force field involving 40 force constants, 7 of them being transferred from pyruvic acid, has been determined, which reproduced 90 experimental frequencies with a root-mean-squares deviation of 2.1 cm-1. The valence force field was used to estimate fundamental frequencies which were not obtained from direct observation, and the reduced partition function ratios of the pyruvate ion molecules were evaluated by using the spectroscopic data including the predicted values of the fundamentals. The calculated equilibrium constants of some hydrogen isotopic exchange reactions between the pyruvate ion molecules were reported.

Original languageEnglish
Pages (from-to)1797-1804
Number of pages8
JournalJournal of physical chemistry
Volume88
Issue number9
DOIs
Publication statusPublished - 1984 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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