Energy values silyl radicals

Yokoyama and coworkers investigated the discolouration of titanylphthalocyanine 60, and related porphyrins by silyl radicals derived from methylphenylpolysilane by molecular orbital methods60. Calculated values of AN, the index derived from the hard and soft acids and bases concept was determined from HF/3-21G calculated ionization potentials, electron affinities, and HOMO and LUMO orbital energies of the systems of interest. These studies predict that PhMe2Si should donate an electron readily to 60 to form 60 (equation 18). This prediction is of direct relevance to observations that irradiation of titanylphthalocyanine-coated methylphenylpolysilane films leads to discolouration of the film60. 

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