ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The previously introduced σ and π energy separation is extended to subsystems. σ and π electron donor and acceptor properties of the substituents are tested with a Löwdin population analysis. The influence of the substituents on the σ and π electron energies is calculated for substituted benzene, cyclobutadiene, butadiene, and borazine. A linear relationship is found which shows that an increase of σ electron energy is accompanied by a decrease in π electron energy and vice versa. This allows a classification of substituent groups in terms of reactivity. © 1994 John Wiley & Sons, Inc.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560490311
