THE ROLE OF SIGMA-STABILIZATION AND PI-STABILIZATION IN BENZENE, ALLYL CATION AND ALLYL ANION - A CANONICAL ORBITAL ENERGY DERIVATIVE STUDY

Authors
GOBBI A YAMAGUCHI Y FRENKING G SCHAEFER HF
Citation
A. Gobbi et al., THE ROLE OF SIGMA-STABILIZATION AND PI-STABILIZATION IN BENZENE, ALLYL CATION AND ALLYL ANION - A CANONICAL ORBITAL ENERGY DERIVATIVE STUDY, Chemical physics letters, 244(1-2), 1995, pp. 27-31
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
244
Issue
1-2
Year of publication
1995
Pages
27 - 31
Database
ISI
SICI code
0009-2614(1995)244:1-2<27:TROSAP>2.0.ZU;2-O
Abstract
The orbital energy second derivatives with respect to the CC asymmetri c stretching mode of benzene, allyl cation and allyl anion show unambi giously that the sr orbitals are unstable with respect to a distorted geometry with alternating CC bonds. It is the sigma frame which enforc es the D-6h form of benzene and the C-2v form of the allyl cation and allyl anion.