AB INITIO DENSITY FUNCTIONAL METHODS TO PROBE THE SITE OF ELECTRON TRANSFER IN FULLERENE BEARING DYADS AND TRIADS

摘要

The sequence of the site of electrochemical redox processes in fullerene bearing electron donor- acceptor type dyads are investigated by using ab initio Becke-style 3-parameter Density Functional Theory (B3LYP) with the 3-21G(*) basis set. In agreement with our earlier studies on ferrocene-C60, metalloporphyrin-C60, and ferrocene-C60-nitroaromatic entities bearing dyads and triads, the B3LYP/3-21G(*) predicted accurately the geometry and the site of electron transfer in the newly synthesized 2-carotenyl-N-methyl-fulleropyrrolidine, 1 and 2-carotenyl-N,N-dimethyl-fulleropyrrolidinium iodide, 2 dyads.