Calorimetric and computational studies for three nitroimidazole isomers

• Tipo: Artigo em Revista Científica Internacional
• Data: 2017

Autores

Carvalho, TMT (Autor) Outra; Amaral, LMPF (Autor) FCUP; Morais, VMF (Autor) Outra; Maria D M C R Ribeiro da Silva (Autor) FCUP

Revista

Título: Journal of Chemical Thermodynamics

Vol. 105

Páginas: 267-275

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 8 Citações

Scopus - 8 Citações

Outras Informações

ID Authenticus: P-00M-68Y

DOI: 10.1016/j.jct.2016.10.026

Abstract (EN): In the present work, a combined experimental and computational thermochemical study of nitroimidazole isomers was carried out. The standard (p = 0.1 MPa) molar enthalpy of combustion, in the crystalline phase, for 4-nitroimidazole was determined, at the temperature of 298.15 K, using a static bomb combustion calorimeter. Calvet microcalorimetry experiments were performed to measure its standard molar enthalpy of sublimation. The standard molar enthalpy of formation of 4-nitroimidazole, in the gaseous phase, at T = 298.15 K, (116.9 +/- 2.9) kJ.mol(-1), has been derived from the corresponding standard molar enthalpy of formation in the crystalline phase and the standard molar enthalpy of sublimation. Computational studies for 4-nitroimidazole were performed to complement the experimental work. These were also extended to the 2- and 5-nitroimidazole isomers. The gas-phase enthalpies of formation were estimated from high level ab initio molecular orbital calculations, at the G3 level. Also investigated were the tautomeric equilibrium of 4(5)-nitroimidazole in the gaseous phase and it was concluded that the two tautomers are equally stable. (C) 2016 Elsevier Ltd.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 9