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
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1980 Volume 53 Issue 8 Pages 2163-2166

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Abstract

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.

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