Energetics and stability of azulene: from experimental thermochemistry to high-level quantum chemical calculations

Clara C.S. Sousa, M. Agostinha R. Matos, Victor M. F. Morais*

*Autor correspondente para este trabalho

Resultado de pesquisarevisão de pares

13 Citações (Scopus)

Resumo

The standard (p0 = 0.1 MPa) molar enthalpy of formation for crystalline azulene was derived from the standard molar enthalpy of combustion, in oxygen, at T = 298.15 K, measured in a mini-bomb combustion calorimeter (aneroid isoperibol calorimeter) and the standard molar enthalpy of sublimation, at T = 298.15 K, measured by Calvet microcalorimetry. From these experiments, the standard molar enthalpy of formation of azulene in the gaseous phase at T = 298.15 K was calculated. In addition, very accurate quantum chemical calculations at the G3 and G4 composite levels of calculation were conducted in order to corroborate our experimental findings and further clarify and establish the definitive standard enthalpy of formation of this interesting non-benzenoid hydrocarbon.
Idioma originalEnglish
Páginas (de-até)101-109
Número de páginas9
RevistaJournal of Chemical Thermodynamics
Volume73
DOIs
Estado da publicaçãoPublicado - jun. 2014
Publicado externamenteSim

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