RESPONSE OF SEMIEMPIRICAL SCF-MO METHODS TO STERIC AND RESONANCE EFFECTS IN A CROWDED BENZENE-DEWAR BENZENE SYSTEM

Authors
YAVARI I NORISHARGH D
Citation
I. Yavari et D. Norishargh, RESPONSE OF SEMIEMPIRICAL SCF-MO METHODS TO STERIC AND RESONANCE EFFECTS IN A CROWDED BENZENE-DEWAR BENZENE SYSTEM, Journal of chemical research. Synopses, (8), 1995, pp. 318-319
Citations number
15
Categorie Soggetti
Chemistry
Journal title
Journal of chemical research. Synopses → ACNP
ISSN journal
03082342
Issue
8
Year of publication
1995
Pages
318 - 319
Database
ISI
SICI code
0308-2342(1995):8<318:ROSSMT>2.0.ZU;2-M
Abstract
The results of MINDO/3, MNDO, AM1 and PM3 semi-empirical SCF MO calcul ations for steric repulsion and resonance stabilization effects in a c rowded benzene-Dewar benzene system indicate that for molecules in whi ch the strain arises primarily from steric repulsions, MNDO and MINDO/ 3 provide more reliable results.