Theoretical studies of structures, electronic spectra and nonlinear second-order optical properties of dicyano[60]fullerene derivatives

The electronic structures of ground state and electronic spectra of C60C(C= N)(2) and C-60(C=N)(2) were calculated with INDO/2 and INDO/SCI methods. Th e obtained results are consistent with that of experiment in general. The n onlinear second-order optical susceptibilities beta(ijk) and beta(mu) calcu lations have been performed with ZINDO-SOS method on the basis of correct e lectronic spectra, Analysis and discussion for the obtained results have be en made. The conclusion is that the both molecules C-60(C=N)(2) and C60C(C= N)(2) have a big beta value, but C60C(C=N)(2) might be expected to be one k ind df nonlinear optical materials.