Theoretical research on the electronic structure, spectra and nonlinear second-order optical property of C-59(C6H4OCH3)N

We have made theoretical research on the substituted azafullerene C-59(C6H4 OCH3)N synthesised from (C59N)(2) and to anisole with the INDO series metho ds. The stable molecular configuration of C-59(C6H4OCH3)N has been obtained , and C-59(C6H4OCH3)N is C-s symmetry. On the basis of the obtained geometr y, the UV-Vis and NMR spectra of C-59(C6H4OCH3)N have been calculated and d iscussed. The results are in good agreement with experimental results, The nonlinear second-order optical susceptibility beta(mu) of C-59(C6H4OCH3)N h ave been calculated too. The result shows that this molecule has a quite bi g nonlinear second-order optical susceptibility.