Electronic structures and redox properties of silylmethylated C60

Hideo Nagashima, Masayuki Saito, Yoshiyuki Kato, Hitoshi Goto, Eiji Osawa, Masaaki Haga, Kenji Itoh

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)5053-5064
Number of pages12
JournalTetrahedron
Volume52
Issue number14
DOIs
Publication statusPublished - Apr 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Drug Discovery
  • Organic Chemistry

Fingerprint Dive into the research topics of 'Electronic structures and redox properties of silylmethylated C<sub>60</sub>'. Together they form a unique fingerprint.

Cite this