5DFT/PBE study of functionally substituted fullerenes

摘要

Through bonds and through space interactions of addends with fullerene core are studied by DFT/PBE method. It is found that interactions are mainly through bonds. The asymmetric addends divide the fullerene core into four non-equivalent fragments. In the presence of one rotating group bound to the exo-carbon asymmetry of the fullerene core is hardly noticeable. In the presence of two rotating groups bound to the exo-carbon (C_(61)XY, X, Y = COOMe, COOEt, P(O)(OMe)_2, P(S)(OMe)_2) the asymmetry is developed. Alternation and attenuation of change of bond lengths in the conjugate branches cisl-cis2-eq2-tr3 and cisl-cis3-tr4-tr2-tr1 of methanofullerenes C_(61)XY is established also.