Theoretical and electrochemical studies were performed to understand the electronic structure and the redox property of two types of silylmethylated C60, C60(H)(CH2SiMe2Y) (1) and C60(CH2SiMe2Y)2 (2) [Y = alkyl, aryl, OR, F]. Semi-empirical molecular orbital (MO) calculations for 1a (Y = Me of 1) and 2a (Y = Me of 2), and their model compounds, C60(H)(Me) (3) and C60(Me)2 (4) revealed the thermodynamically most stable isomer of each compound. Cyclic voltammograms showed three to five reversible reduction waves and a quasi-reversible oxidation wave; the redox potentials are consistent with those expected from frontier orbital energies calculated by AM1.
All Science Journal Classification (ASJC) codes
- Drug Discovery
- Organic Chemistry