Theoretical study on the electronic structure, UV-VIS, NMR spectra and nonlinear second-order optical property of C-59(C6H4CH3)N

We have-made theoretical study on the substituted azafullerene C-59(C6H4CH3 )N synthesised from (C59N)(2) and toluene using the INDO series methods, Th e stable molecular configuration of C59 (C6H4CH3)N has been obtained. It sh ows that C-59(C6H4CH3)N is in Cs symmetry; Using above geometry, the UV-VIS and NMR spectra of C-59(C6H4CH3)N have been, calculated and discussed. The results are in good agreement with the experiment On data. The nonlinear s econd-order optical susceptibility beta(mu) of C-59(C6H4CH3)N has also been calculated. The result shows that this molecule has quite large nonlinear second-order optical susceptibility.