Characterisation of the UV, visible and near-IR spectra of the fulleride anions C601–, C602– and C603–, and theoretical analysis of the spectra of C601+, C600, C601–, C602– and C603– by self consistent field-Xα-scattered-wave (SCF-Xα-SW) calculations

Abstract

The spectra of the electrogenerated C₆₀^2–, and C₆₀^3– ions reveal intense near-IR absorption bands similar to those observed in C₆₀^1–; theoretical analysis of the spectra of C₆₀^zspecies (z= 1+, 0, 1-,2-,3-) by SCF-Xα-SW calculations provides an explicit interpretation of the strong bands in the UV region, and establishes the nature of the characteristic near-IR bands observed for the cationic and anionic species.