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

• Type: Article in International Scientific Journal
• Date: 2018

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 120

Pages: 157-163

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 6 Citations

Scopus - 6 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7