Energetics of hydroxytetralones: A calorimetric and computational thermochemical study

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

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5 Citações (Scopus)

Resumo

The standard (p° = 0.1 MPa) molar energies of combustion in oxygen at T = 298.15 K of 5-hydroxy- and 6-hydroxy-α-tetralone were measured by static bomb calorimetry. The values of the standard molar enthalpies of sublimation at T = 298.15 K were obtained by Calvet microcalorimetry. 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-hydroxy-α-tetralone -(262.5 ± 2.3) kJ · mol-1 and 6-hydroxy-α- tetralone -(268.1 ± 2.2) kJ · mol-1. Additionally, high-level single-point calculations based on density functional theory with the B3LYP hybrid exchange-correlation energy functional and extended basis sets as well as on two more accurate correlated computational techniques of the MCCM/3 suite have been performed for the studied compounds. The agreement between experiment and theory gives us confidence to estimate the enthalpies of formation of 7-hydroxy and 8-hydroxy-α-tetralone. Similar calculations were done for 5-, 6-, 7-, and 8-hydroxy-β-tetralone, for which experimental work was not done.

Idioma originalEnglish
Páginas (de-até)2189-2194
Número de páginas6
RevistaJournal of Chemical and Engineering Data
Volume54
Número de emissão8
DOIs
Estado da publicaçãoPublicado - 13 ago. 2009

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