Thermochemical and theoretical studies of 4-methylbiphenyl, 4,4'-dimethylbiphenyl, 4,4'-dimethyl-2,2'-bipyridine

• Type: Article in International Scientific Journal
• Date: 1997

Authors

da Silva, MAVR (Author) FCUP; Matos, MAR (Author) FCUP; doRio, CMA (Author) Other; Morais, VMF (Author) Other

Journal

Title: Journal of the Chemical Society - Faraday Transactions

Vol. 93

Pages: 3061-3065

ISSN: 0956-5000

Publisher: Royal Society of Chemistry

Indexing

ISI Web of Knowledge - 23 Citations

Other information

Authenticus ID: P-001-APQ

Abstract (EN): The standard (p degrees = 0.1 MPa) molar enthalpies of formation for 4-methylbiphenyl, 4,4'-dimethylbiphenyl and 4,4'-dimethyl-2,2-'bipyridine were derived from the standard molar enthalpies of combustion, in oxygen, at T = 298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of sublimation, at T = 298.15 K, were measured by Calvet microcalorimetry. Theoretical calculations at the ab initio restricted Hartree-Fock (RHF) level with second-order Moller-Plesset (MP2) perturbation theory correlation corrections and density functional theory (DFT) have been carried out for all these molecules in order to access their stabilitites relative to the non-substituted ones. The theoretical results are in general good agreement with the experimental results.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 5