Tautomeric equilibria of 2-pyridone/2-hydroxypyridine. Ab initio coupled cluster calculations with first-order correlation orbitals

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46 Scopus citations

Abstract

Tautomeric equilibria of the 2-pyridone/2-hydroxypyridine are studied using the coupled-cluster method with single, double, and triple excitations. The 0 K total energy difference is estimated to be 3.5 kcal/mol in favor of the hydroxy form.

Original languageEnglish (US)
Pages (from-to)73-78
Number of pages6
JournalChemical Physics Letters
Volume161
Issue number1
DOIs
StatePublished - Sep 1 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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