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

daSilva, MAVR (Author) FCUP; Mates, 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 - 22 Citations

Scopus - 18 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-007-GK6

Abstract (EN): The standard (p° = 0.1 M Pa) 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 initia 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