Molecular Orbital Calculations for Discoloration of Titanylphthalocyanine and Titanylporphyrin by Silyl Radical

The reactivities of a silyl radical and porphyrins or phthalocyanines were studied using the index, (delta)N, derived from “hard and soft acids and bases” concept. The silyl radical and titanyl derivatives were assigned as an electron donor and acceptors, respectively, in the reaction system. The order of the value of (delta)N was in well agreement with the experimental result of the discoloration reaction.