Thermochemical study of some methoxytetralones

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

*Autor correspondente para este trabalho

Resultado de pesquisarevisão de pares

7 Citações (Scopus)

Resumo

The standard (p{ring operator} = 0.1 MPa) molar energies of combustion in oxygen, at T = 298.15 K, of 5-, 6- and 7-methoxy-α-tetralone were measured by static bomb calorimetry. The values of the standard molar enthalpies of sublimation were obtained by Calvet microcalorimetry and corrected to T = 298.15 K. Combining these results, the standard molar enthalpies of formation of the compounds, in the gas phase, at T = 298.15 K, have been calculated, 5-methoxy-α-tetralone -(244.8 ± 1.9) kJ · mol-1, 6-methoxy-α-tetralone -(243.0 ± 2.8) kJ · mol-1 and 7-methoxy-α-tetralone -(242.3 ± 2.6) kJ · mol-1. Additionally, high-level density functional theory calculations using the B3LYP hybrid exchange-correlation energy functional with extended basis sets and more accurate correlated computational techniques of the MCCM/3 suite have been performed for the compounds. The agreement between experiment and theory gives confidence to estimate the enthalpy of formation of 8-methoxy-α-tetralone. Similar calculations were done for the 5-, 6-, 7- and 8-methoxy-β-tetralone, for which experimental work was not done.

Idioma originalEnglish
Páginas (de-até)69-73
Número de páginas5
RevistaJournal of Chemical Thermodynamics
Volume41
Número de emissão1
DOIs
Estado da publicaçãoPublicado - jan. 2009

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