STRUCTURES AND ELECTRONIC-SPECTRA OF C70R 2(R=OH, CH3)

The structures and stabilities of the four isomers of C70R2(R=OH, CH3) were investigated by using INDO methods, It was indicated that the mo st stable isomers for C-70(OH)(2) are 1,9- and 7,8-isomers, of which t he decrease of energy is 38.5 kJ/mol, and 7,8-isomer of C-70(CH3)(2) i s more stable than 1,9-isomer by 23.0 kJ/mol. The theoretical predicti on for the electronic spectra of C70R2(R=OH, CH3) was performed based on the optimised geometries, and the electronic transition was assigne d as well as the red-shift of the absorptions was rationalized.