Experimental and computational study on the thermochemistry of bromoanilines

• Tipo: Artigo em Revista Científica Internacional
• Data: 2006

Autores

da Silva, MAVR (Autor) FCUP; Ana I M C L Lobo Ferreira (Autor) FCUP; Jose R B Gomes (Autor) Outra

Revista

Título: Bulletin of the Chemical Society of Japan

Vol. 79

Páginas: 1852-1859

ISSN: 0009-2673

Editora: Chemical Society of Japan/Nippon Kagakukai

Indexação

ISI Web of Knowledge - 28 Citações

Scopus - 30 Citações

Outras Informações

ID Authenticus: P-004-FFP

DOI: 10.1246/bcsj.79.1852

Abstract (EN): The standard (p degrees = 0.1 MPa) molar enthalpies of formation of 2-, 3-, and 4-bromoaniline, 2,4-, 2,5-, and 2,6-di-bromoaniline, and 2,4,6-tribromoaniline were derived from the standard molar enthalpies of combustion, in oxygen, which yields CO2(g), N-2(g), and HBr center dot 600H(2)O(1), at T = 298.15 K, measured by using rotating-bomb calorimetry. The standard molar enthalpies of sublimation, or vaporization, of these compounds at 1 298.15 K were measured by using Calvet microcalorimetry, and so their standard molar enthalpies of formation in the gaseous state were derived. The enthalpies of fusion of the solid compounds were determined by DSC. The gas-phase enthalpies of formation were also estimated by density functional theory calculations performed at the BP86/6-31 +G* level. As a result it is confirmed that thermodynamic data is consistent with intramolecular N-(HBr)-Br-... hydrogen bonding.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 8