Calculation of secondary β-deuterium equilibrium isotope effects on protonation and deprotonation of methanol and methanediol

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Abstract

Secondary β-deuterium equilibrium isotope effects are calculated for protonation and deprotonation of methanol and of methanediol using ab initio quantum-mechanical methods. Improved results are obtained by multiplying all calculated force constants by a single empirical scaling factor. Scaled 4-31G force constants enable isotope effects to be calculated reliably whereas use of the STO-3G basis may lead to incorrect predictions. Calculated geometries, force constants and isotope effects may be rationalised successfully by the theory of negative hyperconjugation.

Original languageEnglish
Pages (from-to)105-117
Number of pages13
JournalJournal of Molecular Structure: THEOCHEM
Volume105
Issue number1-2
DOIs
Publication statusPublished - 1 Nov 1983

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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