Experimental and computational thermochemistry of the isomers: Chromanone, 3-isochromanone, and dihydrocoumarin

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

*Autor correspondente para este trabalho

Resultado de pesquisarevisão de pares

25 Citações (Scopus)

Resumo

The standard (p{ring operator} = 0.1 MPa) molar enthalpies of formation in the condensed state of chromanone, dihydrocoumarin, and 3-isochromanone were derived from the standard molar energies of combustion in oxygen at T = 298.15 K, measured by combustion calorimetry. Calvet microcalorimetry was used to derive the standard molar enthalpies of sublimation and vaporization. {A table is presented}. From these values the standard molar enthalpies in the gaseous phase, at T = 298.15 K, were derived. Additionally estimates were performed of the enthalpies of formation of all the studied compounds in gas-phase, using DFT and other more accurate correlated calculations, together with appropriate isodesmic or homodesmic reactions. There is a reasonable agreement between computational and experimental results.

Idioma originalEnglish
Páginas (de-até)308-314
Número de páginas7
RevistaJournal of Chemical Thermodynamics
Volume41
Número de emissão3
DOIs
Estado da publicaçãoPublicado - mar. 2009

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