Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/6041
Título: Thermochemical and Theoretical Studies of 2-Hydroxyquinoxaline, 2,3-Dihydroxyquinoxaline, and 2-Hydroxy-3-methylquinoxaline
Autor: Ribeiro da Silva, M. A. V.
Matos, M. A. R.
Rio, Carolina
Miranda, M. S.
Morais, V. M. F.
Palavras-chave: Enthalpies of formation
Hydroxyquinoxaline
Data: 2000
Editora: ACS Publications
Resumo: The standard (p° = 0.1 MPa) molar enthalpies of formation for crystalline 2-hydroxyquinoxaline, 2,3-dihydroxyquinoxaline, and 2-hydroxy-3-methylquinoxaline were derived from the standard molar enthalpies of combustion, in oxygen, at T = 298.15 K, measured by static bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T = 298.15 K, of the three compounds were measured by Calvet microcalorimetry. The derived standard molar enthalpies of formation in the gaseous phase are 45.9 ± 4.3 kJ·mol-1 for 2-hydroxyquinoxaline, −(179.2 ± 5.3) kJ·mol-1 for 2,3-dihydroxyquinoxaline, and −(8.8 ± 4.9) kJ·mol-1 for 2-hydroxy-3-methylquinoxaline. In addition, theoretical calculations using the density functional theory and the B3LYP/6-311G** hybrid exchange-correlation energy functional were performed for these molecules in order to obtain the most stable geometries and to access their relative stability. The theoretical results are in general good agreement with experimental findings.
Peer review: yes
URI: http://hdl.handle.net/10400.1/6041
DOI: http://dx.doi.org/10.1021/jp000694y
Aparece nas colecções:FCT2-Artigos (em revistas ou actas indexadas)

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