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

Zdeněk Slanina, Ludwik Adamowicz

Research output: Contribution to journalArticle

5 Scopus citations

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

ASJC Scopus subject areas

  • Instrumentation
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Temperature isomeric interplay in the 2-pyridone-2-hydroxypyridine system: thermodynamically consistent treatment'. Together they form a unique fingerprint.

  • Cite this