Thermochemical and theoretical studies of 4-methylbiphenyl, 4,4' -dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine

• Tipo: Artigo em Revista Científica Internacional
• Data: 1997

Autores

daSilva, MAVR (Autor) FCUP; Mates, MAR (Autor) FCUP; doRio, CMA (Autor) Outra; Morais, VMF (Autor) Outra

Revista

Título: Journal of the Chemical Society - Faraday Transactions

Vol. 93

Páginas: 3061-3065

ISSN: 0956-5000

Editora: Royal Society of Chemistry

Indexação

ISI Web of Knowledge - 22 Citações

Scopus - 18 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-007-GK6

Abstract (EN): The standard (p° = 0.1 M Pa) molar enthalpies of formation for 4-methylbiphenyl, 4,4'-dimethylbiphenyl and 4,4'-dimethyl-2,2'bipyridine 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, were measured by Calvet microcalorimetry. Theoretical calculations at the ab initia restricted Hartree-Fock (RHF) level with second-order Moller-Plesset (MP2) perturbation theory correlation corrections and density functional theory (DFT) have been carried out for all these molecules in order to access their stabilitites relative to the non-substituted ones. The theoretical results are in general good agreement with the experimental results.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 5