Complexes of 2-aminopyrimidine, 2-hydroxypyrimidine and their tautomers with water. Relative thermodynamic stabilities

Zdeněk Slanina, Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Relative stabilities in two pairs of complexes of tautomers of substituted pyrimidine (2-aminopyrimidine and 2-iminopyrimidine; 2-hydroxypyrimidine and 2-oxypyrimidine) with water have been computed. Description of the isomers is based on ab initio SCF calculation, with energetics corrected by the second-order perturbation treatment. The relative stabilities are evaluated in terms of partition functions constructed from the calculated dimeric parameters. Complexes of 2-hydroxypyrimidine and 2-oxypyrimidine with water were found to coexist at higher temperatures. However, the overall heat capacity can be enhanced by about 3%, at most, by the isomeric interplay. The relation to non-equilibrium situations is discussed.

Original languageEnglish (US)
Pages (from-to)1-7
Number of pages7
JournalThermochimica Acta
Volume228
Issue numberC
DOIs
StatePublished - Nov 15 1993

ASJC Scopus subject areas

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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