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 Citations (Scopus)

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

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Interchanges
Thermodynamic stability
thermodynamics
Water
Isomers
water
Specific heat
pyrimidines
self consistent fields
partitions
isomers
specific heat
perturbation
augmentation
4-aminopyrimidine
4-hydroxypyrimidine
pyrimidine

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Physical and Theoretical Chemistry

Cite this

Complexes of 4-aminopyrimidine and 4-hydroxypyrimidine with water : computed relative thermodynamic stabilities. / Slanina, Zdeněk; Leś, Andrzej; Adamowicz, Ludwik.

In: Thermochimica Acta, Vol. 231, No. C, 10.01.1994, p. 61-68.

Research output: Contribution to journalArticle

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