Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline

• Type: Article in International Scientific Journal
• Date: 2006

Authors

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

Journal

Title: Chemical Physics Letters

Vol. 422

Pages: 565-570

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 23 Citations

Scopus - 25 Citations

Other information

Authenticus ID: P-004-KSM

DOI: 10.1016/j.cplett.2006.03.004

Abstract (EN): The gas-phase standard molar enthalpies of formation of the three monoiodoanilines were derived from the enthalpies of combustion in the condensed phases. measured by rotating-bomb calorimetry and their enthalpies of sublimation/vaporization obtained by Calvet microcalorimetry at T = 298.15 K. The standard enthalpies of formation for these compounds and for the diiodoaniline isomers were determined by DFT calculations. The theoretical calculations were performed with the B3LYP/6-31G(d):SBKJ-VDZ and B3LYP/6-311G(2d, 2p):SBKJ-VDZ approaches. Estimated values are in excellent agreement with the reported experimental numbers derived in the present Letter.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6