Experimental and computational thermochemistry of 6,7-dihydro-4(5H)- benzofuranone

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

*Autor correspondente para este trabalho

Resultado de pesquisarevisão de pares

5 Citações (Scopus)

Resumo

The standard (p = 0.1 MPa) molar enthalpy of formation of 6,7-dihydro-4(5H)-benzofuranone was measured, at T = 298.15 K, by static bomb calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, was obtained using Calvet microcalorimetry. These values were combined together to derive the standard molar enthalpy of formation of the title compound in gaseous phase, at T = 298.15 K, -(226.0 ± 2.8) kJ · mol -1. O Additionally, density functional theoretical calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and also other higher-level ab initio quantum calculations have been performed.
Idioma originalEnglish
Páginas (de-até)83-88
Número de páginas6
RevistaJournal of Chemical Thermodynamics
Volume56
DOIs
Estado da publicaçãoPublicado - jan. 2013
Publicado externamenteSim

Impressão digital

Mergulhe nos tópicos de investigação de “Experimental and computational thermochemistry of 6,7-dihydro-4(5H)- benzofuranone“. Em conjunto formam uma impressão digital única.

Citação