Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment

Zdeněk Slanina; Ludwik Adamowicz

doi:10.1016/0040-6031(91)80088-Z

Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment

Zdeněk Slanina, Ludwik Adamowicz

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Abstract

The tautomeric system of 2-pyridone (P2) and 2-hydroxypyridine (HP2) is described by partition functions supplied with molecular parameters from recent advanced computations. In contrast to other isomeric systems studied within the approach, the simple Boltzmann factors represent here a reasonable approximation to isomeric relative populations derived from thermodynamically consistent (i.e., including rotational-vibrational motions if relevant) treatment. At moderate temperatures the HP2 structure clearly prevails; however, in the high temperature limit the P2 species also becomes significant. Its presence is manifested in the isomeric enhancement of heat capacity, which at ≈ 640 K reaches its maximum value of 3.1 J K^-1 mol^-1. The relationship to interpretation or simulation of molecular spectra is discussed.

Original language	English (US)
Pages (from-to)	101-107
Number of pages	7
Journal	Thermochimica Acta
Volume	177
Issue number	C
DOIs	https://doi.org/10.1016/0040-6031(91)80088-Z
State	Published - Apr 1 1991

ASJC Scopus subject areas

Instrumentation
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0040-6031(91)80088-Z

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@article{54c16a8237dd47d9ad258af0dc84f267,

title = "Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment",

abstract = "The tautomeric system of 2-pyridone (P2) and 2-hydroxypyridine (HP2) is described by partition functions supplied with molecular parameters from recent advanced computations. In contrast to other isomeric systems studied within the approach, the simple Boltzmann factors represent here a reasonable approximation to isomeric relative populations derived from thermodynamically consistent (i.e., including rotational-vibrational motions if relevant) treatment. At moderate temperatures the HP2 structure clearly prevails; however, in the high temperature limit the P2 species also becomes significant. Its presence is manifested in the isomeric enhancement of heat capacity, which at ≈ 640 K reaches its maximum value of 3.1 J K-1 mol-1. The relationship to interpretation or simulation of molecular spectra is discussed.",

author = "Zden{\v e}k Slanina and Ludwik Adamowicz",

note = "Funding Information: The study was carried out during a researchs tay by one of us at the Max-Planck-Institut fiir Chemie {Otto-Hi-Institut) supported by the Alexander von Humboldt-Stiftung.T he support, as well as the valuable discussionsw ith ProfessorK arl Heinzingera nd his kind hospitalitya nd that of his group, are gratefullya cknowledgedT. he other of us is equallyg rateful for the support of the study by an institutional grant from the National CancerI nstitute.",

year = "1991",

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doi = "10.1016/0040-6031(91)80088-Z",

language = "English (US)",

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T1 - Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system

T2 - thermodynamically consistent treatment

AU - Slanina, Zdeněk

AU - Adamowicz, Ludwik

N1 - Funding Information: The study was carried out during a researchs tay by one of us at the Max-Planck-Institut fiir Chemie {Otto-Hi-Institut) supported by the Alexander von Humboldt-Stiftung.T he support, as well as the valuable discussionsw ith ProfessorK arl Heinzingera nd his kind hospitalitya nd that of his group, are gratefullya cknowledgedT. he other of us is equallyg rateful for the support of the study by an institutional grant from the National CancerI nstitute.

PY - 1991/4/1

Y1 - 1991/4/1

N2 - The tautomeric system of 2-pyridone (P2) and 2-hydroxypyridine (HP2) is described by partition functions supplied with molecular parameters from recent advanced computations. In contrast to other isomeric systems studied within the approach, the simple Boltzmann factors represent here a reasonable approximation to isomeric relative populations derived from thermodynamically consistent (i.e., including rotational-vibrational motions if relevant) treatment. At moderate temperatures the HP2 structure clearly prevails; however, in the high temperature limit the P2 species also becomes significant. Its presence is manifested in the isomeric enhancement of heat capacity, which at ≈ 640 K reaches its maximum value of 3.1 J K-1 mol-1. The relationship to interpretation or simulation of molecular spectra is discussed.

AB - The tautomeric system of 2-pyridone (P2) and 2-hydroxypyridine (HP2) is described by partition functions supplied with molecular parameters from recent advanced computations. In contrast to other isomeric systems studied within the approach, the simple Boltzmann factors represent here a reasonable approximation to isomeric relative populations derived from thermodynamically consistent (i.e., including rotational-vibrational motions if relevant) treatment. At moderate temperatures the HP2 structure clearly prevails; however, in the high temperature limit the P2 species also becomes significant. Its presence is manifested in the isomeric enhancement of heat capacity, which at ≈ 640 K reaches its maximum value of 3.1 J K-1 mol-1. The relationship to interpretation or simulation of molecular spectra is discussed.

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SP - 101

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JO - Thermochimica Acta

JF - Thermochimica Acta

IS - C

ER -

Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment

Abstract

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