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

• Published in: Fullerene science and technology Vol. 8; no. 6; pp. 561 - 576
• Main Authors: Spitsina, N. G., Konovalikhin, S. V., Lobach, A. A., Golubev, E. V., Kaplunov, M. G., D'yachenko, O. A.
• Format: Journal Article
• Language: English
• Published: Monticello, NY Taylor & Francis Group 01.11.2000; Dekker
• ISSN: 1064-122X; 1532-2343
• DOI: 10.1080/10641220009351434

New molecular complexes of [60]fullerene with 2-(4-thione-l,3-dithiolan-5-yliden)-4,5-dimethyl-l,3-diselenol [C 60 ·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(sp 2 ) bond in the DTDS molecule has been found to be stipulated by conformational vibrations of the >CH 2 group. A comparative analysis of the X-ray data for the [C 60 ·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.