THE EFFECTS OF TEMPERATURE ON THE RELATIVE STABILITIES OF 5 COMPLEXESOF 4-HYDROXYPYRIDINE AND WATER

The relative stabilities of five isomeric complexes of 4-hydroxypyridi ne 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 i n terms of partition functions constructed from the calculated dimeric parameters. A possibility of relative stability interchange is pointe d out in the higher temperature region. However, the overall heat capa city of the system can be enhanced by the isomeric interplay by 7%, at most.