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

• Type: Article in International Scientific Journal
• Date: 2009

Authors

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

Journal

Title: Journal of Chemical Thermodynamics

Vol. 41

Pages: 984-991

ISSN: 0021-9614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 17 Citations

Scopus - 15 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8