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

Zdeněk Slanina, Ludwik Adamowicz

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)101-107
Number of pages7
JournalThermochimica Acta
Volume177
Issue numberC
DOIs
StatePublished - Apr 1 1991

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molecular spectra
partitions
specific heat
augmentation
approximation
Specific heat
simulation
Temperature
temperature
2-hydroxypyridine

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Physical and Theoretical Chemistry

Cite this

Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system : thermodynamically consistent treatment. / Slanina, Zdeněk; Adamowicz, Ludwik.

In: Thermochimica Acta, Vol. 177, No. C, 01.04.1991, p. 101-107.

Research output: Contribution to journalArticle

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