Relative stability of cytosine tautomers with the coupled cluster method and first-order correlation orbitals

Andrzej Leś, Ludwik Adamowicz, Rodney J. Bartlett

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Abstract

Three tautomeric forms of cytosine molecule have been studied by the coupled cluster method with single, double, and triple excitations using first-order correlation Orbitals and Gaussian DZP basic sets. The zero-point nuclear energy has been estimated by the SCF 3-21G method with analytical first and second derivatives of the total energy. The hydroxy-amino tautomer has been predicted to predominate in the gas phase in agreement with recent experimental data. The oxo-amino and oxo-imino forms are less stable than the hydroxy-amino tautomer by 4.2 and 6.4 kJ mol-1, respectively. The pertinence of the present results to the interpretation of the experimental IR spectra is discussed.

Original languageEnglish (US)
Pages (from-to)4001-4005
Number of pages5
JournalJournal of Physical Chemistry®
Volume93
Issue number10
DOIs
StatePublished - Jan 1 1989

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ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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