Experimental and computational thermochemical study of the tri-, tetra-, and pentachloronitrobenzene isomers

• Tipo: Artigo em Revista Científica Internacional
• Data: 2009

Autores

da silva, mavr (Autor) FCUP; ferreira, aimcl (Autor) FCUP; cabral, jita (Autor) FCUP; santos, aflom (Autor) FCUP; moreno, arg (Autor) Outra; galvao, tlp (Autor) Outra; rocha, im (Autor) Outra; fernandes, pmv (Autor) Outra; salgueiro, sq (Autor) Outra; de moura, vaf (Autor) Outra; oliveira, imsc (Autor) Outra; cotelo, pc (Autor) Outra; ribeiro, mra (Autor) FCUP

Revista

Título: Journal of Chemical Thermodynamics

Vol. 41

Páginas: 984-991

ISSN: 0021-9614

Editora: Elsevier

Indexação

ISI Web of Knowledge - 17 Citações

Scopus - 15 Citações

Outras Informações

ID Authenticus: P-003-G7P

DOI: 10.1016/j.jct.2009.03.014

Abstract (EN): The standard (p(o) = 0.1 MPa) molar enthalpies of formation of 2,4,6-trichloronitrobenzene, 2,3,5,6-tetrachloronitrobenzene, and pentachloronitrobenzene, in the crystalline state, at T = 298.15 K, were derived from the standard massic energies of combustion, in oxygen, at T = 298.15 K, measured by rotating-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T = 298.15 K, of 2,4,6-trichloronitrobenzene and pentachloronitrobenzene, were determined from the dependence with the temperature of the vapour pressures, measured by the Knudsen mass-loss effusion method, whereas for 2,3,5,6-tetrachloronitrobenzene, the Calvet drop microcalori metric technique was used. [GRAPHICS] The experimental values are also compared with estimates based on G3(MP2)//B3LYP computations, which have also been extended to all the isomers of the trichloro- and tetrachloronitrobenzene that were not studied experimentally.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8