Back to Search Start Over

Substituent effects on enthalpies of formation: benzene derivatives

Authors :
Mo, Otilia
Cabildo, Pilar
Yanez, Manuel
Claramunt, Rosa
Elguero, Jose
Manuel A.V. Ribeiro da Silva
Maria das Dores M.C. Ribeiro da Silva
Source :
Journal of Physical Chemistry A. Jan 23, 2003, Vol. 107 Issue 3, p366, 6 p.
Publication Year :
2003

Abstract

High-level density functional theory calculations are carried out for a benchmark set of benzene derivatives. The best performance is obtained when different atom equivalent schemes are used.

Subjects

Subjects :
Enthalpy -- Research
Benzene -- Atomic properties
Chemicals, plastics and rubber industries

Details

Language :
English
ISSN :
10895639
Volume :
107
Issue :
3
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.123346515

Tools

Authors Abstract Subjects Details