Molecular Complex of [60]Fullerene with 2-(4-thione-l,3-dithiolan-5-yliden)-4,5-dimethyl-1,3-diselenol [C₆₀·2(DTDS)]: Synthesis, Crystal Structure and Properties

Abstract

New molecular complexes of [60]fullerene with 2-(4-thione-l,3-dithiolan-5-yliden)-4,5-dimethyl-l,3-diselenol [C₆₀·2(DTDS)] have been synthesized, crystal structure, IR spectral and electrochemical properties have been studied. Partial charge transfer has been found. An unusual shortening of the endocyclic S-C(sp²) bond in the DTDS molecule has been found to be stipulated by conformational vibrations of the >CH₂ group. A comparative analysis of the X-ray data for the [C₆₀·2(DTDS)] crystals and the quantum chemical calculations (SCF MO, 6-31G∗ basis) for the DTDS molecules and its radical ions showed charge transfer not to be the cause for the shortening of the exocyclic C=S bonds.