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

• Type: Article in International Scientific Journal
• Date: 2005

Authors

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

Journal

Title: Journal of Physical Chemistry B

Vol. 109

ISSN: 1520-6106

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 39 Citations

Scopus - 38 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7