Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
MO Calculation of Some Aromatic Radicals. Geometry and Spin Density of Benzyl Radical
Toshihiro AmanoYoshihiro OsamuraEiko KaiKichisuke Nishimoto
Author information

1980 Volume 53 Issue 8 Pages 2163-2166


The geometry of benzyl radical, nitrobenzene anion-, benzaldehyde anion-, aniline cation-, and phenol cationradicals is optimized by means of the energy gradient method in the framework of the CNDO/2 method, and used for the calculation of spin densities by the INDO-UHF method. The geometrical change from a neutral molecule to the ion radical can be understood by considering the shape of particular MO’s. It was found that the molecular structure of benzyl radical is not a regular hexagon, the contraction of C1–C7 bond being remarkable. The correct order of the spin densities on ortho(ρ2)- and para (ρ4)-positions is obtained by the full geometry optimization. The structure of the deformed ring of benzyl radical is discussed in terms of the orbital mixing rule.

Information related to the author

This article cannot obtain the latest cited-by information.

© The Chemical Society of Japan
Previous article Next article