Experimental and computational investigation of the energetics of the three isomers of monochloroaniline

• Tipo: Artigo em Revista Científica Internacional
• Data: 2005

Autores

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

Revista

Título: Journal of Physical Chemistry B

Vol. 109

ISSN: 1520-6106

Editora: American Chemical Society

Indexação

ISI Web of Knowledge - 39 Citações

Scopus - 38 Citações

Outras Informações

ID Authenticus: P-000-2CD

DOI: 10.1021/jp0519565

Abstract (EN): The standard (p(o) = 0. 1 MPa) molar enthalpies of formation of 2-, 3-, and 4-chloroaniline were derived from the standard molar energies of combustion, in oxygen, at T = 298.15 K, measured by rotating bomb combustion calorimetry. The Calvet high-temperature vacuum sublimation technique was used to measure the enthalpies of vaporization or sublimation of the three isomers. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the three isomers of chloroaniline, in the gaseous phase, at T = 298.15 K, as 53.4 +/- 3.1 kJ(.)mol(-1) for 2-chloroaniline, 53.0 +/- 2.8 kJ(.)mol(-1) for 3-chloroaniline, and 59.7 +/- 2.3 kJ(.)mol(-1) for 4-chloroaniline. These values, which correct previously published data, were used to test the computational methodologies used. Therewith, gas-phase acidities, proton affinities, electron donor capacities, and N-H bond dissociation enthalpies were calculated and found to compare well with available experimental data for these parameters.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7