Characterization of six isomers of [84]fullerene C84 by electrochemistry, electron spin resonance spectroscopy, and molecular energy levels

The electrochemical and (ESR) fingerprints of six isomers of [84]fullerene C84 are depicted along with density functional theory (DFT) calculations of the molecular orbitals (MO) energy levels for ten isomers. Comparisons between calculations and electrochemical data represent a significant amount of synergy between calculated energy levels and experimental redox potentials.