An investigation of oxidation and reduction of C-60, the excited states, energy gaps and stability using semi-empirical and ab initio methods

We have used semi-empirical and ab initio methods to investigate the variou s oxidation and reduction states of C-60 With their respective more energet ically stable excited states resulting from variations of the charge from 12 to -12 electrons in the system with singlet, doubler, tripler and quadru plet multiplicities. We have analysed the various conformations, energy var iations. /HOMO - LUMO/, system charges, average interatomic distances as we ll as regions of minimum energies resulting from the simulation of the poss ible reaction routes. (C) 2001 Elsevier Science B.V. All rights reserved.