Oxidative coupling of phenols. Part 7. Spin-density calculations on the phenoxyl radical

Abstract

The calculation of the spin-density distribution and other properties of the phenoxyl radical by a variety of ab initio MO techniques is described. The relative importance of basis-set size to structural factors was investigated and the results indicate that the geometry of the radical is a more important feature in arriving at a satisfactory theoretical description of the spin-density distribution in the phenoxyl radical than is the basis set.