Experimental and computational study on the thermochemistry of bromoanilines

• 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: Bulletin of the Chemical Society of Japan

Vol. 79

Pages: 1852-1859

ISSN: 0009-2673

Publisher: Chemical Society of Japan/Nippon Kagakukai

Indexing

ISI Web of Knowledge - 28 Citations

Scopus - 30 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 8