COMPLEXES OF 2-AMINOPYRIMIDINE, 2-HYDROXYPYRIMIDINE AND THEIR TAUTOMERS WITH WATER - RELATIVE THERMODYNAMIC STABILITIES

Citation
Z. Slanina et al., COMPLEXES OF 2-AMINOPYRIMIDINE, 2-HYDROXYPYRIMIDINE AND THEIR TAUTOMERS WITH WATER - RELATIVE THERMODYNAMIC STABILITIES, Thermochimica acta, 228, 1993, pp. 1-7
Citations number
17
Categorie Soggetti
Chemistry Analytical
Journal title
ISSN journal
00406031
Volume
228
Year of publication
1993
Pages
1 - 7
Database
ISI
SICI code
0040-6031(1993)228:<1:CO22AT>2.0.ZU;2-M
Abstract
Relative stabilities in two pairs of complexes of tautomers of substit uted pyrimidine (2-aminopyrimidine and 2-iminopyrimidine; 2-hydroxypyr imidine and 2-oxypyrimidine) with water have been computed. Descriptio n of the isomers is based on ab initio SCF calculation, with energetic s corrected by the second-order perturbation treatment. The relative s tabilities are evaluated in terms of partition functions constructed f rom the calculated dimeric parameters. Complexes of 2-hydroxypyrimidin e and 2-oxypyrimidine with water were found to coexist at higher tempe ratures. 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.