Complexes of 4-aminopyrimidine and 4-hydroxypyrimidine with water: computed relative thermodynamic stabilities

Zdeněk Slanina, Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

Relative thermodynamic stabilities in two series of isomeric complexes of substituted pyrimidine (4-aminopyrimidine; 4-hydroxypyrimidine, 4-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. In each of the sets several relative stability interchanges are found. The interchanges are manifested in a considerable heat capacity term enhancement.

Original languageEnglish (US)
Pages (from-to)61-68
Number of pages8
JournalThermochimica Acta
Volume231
Issue numberC
DOIs
StatePublished - Jan 10 1994

ASJC Scopus subject areas

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Complexes of 4-aminopyrimidine and 4-hydroxypyrimidine with water: computed relative thermodynamic stabilities'. Together they form a unique fingerprint.

  • Cite this