Experimental and computational thermochemical study of two fluorobenzazoles: 5-fluoro-2-methylbenzoxazole and 5-fluoro-2-methylbenzothiazole

• Tipo: Artigo em Revista Científica Internacional
• Data: 2018

Autores

Silva, ALR (Autor) FCUP; Goncalves, JM (Autor) FCUP; Maria D M C R Ribeiro da Silva (Autor) FCUP

Revista

Título: Journal of Chemical Thermodynamics

Vol. 120

Páginas: 157-163

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 6 Citações

Scopus - 6 Citações

Outras Informações

ID Authenticus: P-00N-K57

DOI: 10.1016/j.jct.2018.01.022

Abstract (EN): An energetic study of 5-fluoro-2-methylbenzoxazole (FMBO) and of 5-fluoro-2-methylbenzothiazole (FMBT), in condensed and gaseous states, has been performed using calorimetric techniques and computational calculations. The standard (p degrees = 0.1 MPa) molar enthalpies of formation of FMBO and FMBT, in the liquid phase, at T = 298.15 K, were derived from the corresponding standard molar energies of combustion, measured by rotating-bomb combustion calorimetry. At T = 298.15 K, the standard (p degrees = 0.1 MPa) molar enthalpy of vaporization, for each compound, was determined, by a direct method, using the vacuum drop microcalorimetric technique. For each compound, from this last value and from the enthalpy of formation of the liquid compounds, the corresponding standard (p degrees = 0.1 MPa) enthalpy of formation in the gaseous phase has been calculated. Additionally, the gas-phase standard molar enthalpies of formation of these two compounds were estimated computationally at the G3(MP2)//B3LYP level of theory, as well as their gas-phase basicities and proton affinities. (C) 2018 Elsevier Ltd.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7