Thermochemical study of some methoxytetralones |
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Authors: | M. Agostinha R. Matos Clara C.S. Sousa Victor M.F. Morais |
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Affiliation: | 1. Centro de Investigação em Química, Departamento de Química, Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal;2. Instituto de Ciências Biomédicas Abel Salazar, ICBAS, Universidade do Porto, P-4099-003 Porto, Portugal |
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Abstract: | The standard (p° = 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. |
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