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

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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
Publication statusPublished - Sep 1 1989

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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