Structure and magnetic properties of benzyl, anilino, and phenoxyl radicals by density functional computations

A recently developed quantum mechanical approach devoted to the study of st ructural and magnetic properties of open-shell species was applied to the i soelectronic series formed by benzyl, anilino, and phenoxyl radicals. Hybri d Hartree-Foc/density functional models (here B3LYP) confirm their reliabil ity, whereas, contrary to other cases, vibrational averaging and solvent ef fects play only a negligible role. The spin dependent properties are interp reted in terms of a new model including first and second order spin polariz ation effects. (C) 1998 American Institute of Physics. [S0021 -9606(98)3034 6-3].