The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water

Zdeněk Slanina; Andrzej Leś; Ludwik Adamowicz

doi:10.1016/0040-6031(93)80149-5

The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water

Zdeněk Slanina, Andrzej Leś, Ludwik Adamowicz

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2 Scopus citations

Abstract

The relative stabilities of five isomeric complexes of 4-hydroxypyridine 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. A possibility of relative stability interchange is pointed out in the higher temperature region. However, the overall heat capacity of the system can be enhanced by the isomeric interplay by 7%, at most.

Original language	English (US)
Pages (from-to)	13-18
Number of pages	6
Journal	Thermochimica Acta
Volume	224
Issue number	C
DOIs	https://doi.org/10.1016/0040-6031(93)80149-5
State	Published - Sep 16 1993

ASJC Scopus subject areas

Instrumentation
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water",

abstract = "The relative stabilities of five isomeric complexes of 4-hydroxypyridine 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. A possibility of relative stability interchange is pointed out in the higher temperature region. However, the overall heat capacity of the system can be enhanced by the isomeric interplay by 7%, at most.",

author = "Zden{\v e}k Slanina and Andrzej Le{\'s} and Ludwik Adamowicz",

note = "Funding Information: We thank the American Cancer Society for support in the form of the Junior Faculty Research Award to L.A. The reported researchh as also been supportedf rom a grant No. DEFG 0393ER61605fr om the Office of Health and Environmental Research,D epartmento f Energy.",

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T1 - The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water

AU - Slanina, Zdeněk

AU - Leś, Andrzej

AU - Adamowicz, Ludwik

N1 - Funding Information: We thank the American Cancer Society for support in the form of the Junior Faculty Research Award to L.A. The reported researchh as also been supportedf rom a grant No. DEFG 0393ER61605fr om the Office of Health and Environmental Research,D epartmento f Energy.

PY - 1993/9/16

Y1 - 1993/9/16

N2 - The relative stabilities of five isomeric complexes of 4-hydroxypyridine 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. A possibility of relative stability interchange is pointed out in the higher temperature region. However, the overall heat capacity of the system can be enhanced by the isomeric interplay by 7%, at most.

AB - The relative stabilities of five isomeric complexes of 4-hydroxypyridine 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. A possibility of relative stability interchange is pointed out in the higher temperature region. However, the overall heat capacity of the system can be enhanced by the isomeric interplay by 7%, at most.

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The effects of temperature on the relative stabilities of five complexes of 4-hydroxypyridine and water

Abstract

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