Theoretical research on the electronic structure, the UV-Vis, NMR spectra and nonlinear second-order optical property of C-59(CHPh2)N

In this paper, we have made a theoretical research on the substituted azafu llerene C-59(CHPh2)N synthesized from (C59N)(2) and CH2Ph2 using the INDO s eries methods. The stable molecular configuration of C-59(CHPh2)N have been obtained, which shows that C-59(CHPh2)N is C-s symmetry. On the basis of a bove geometry, the UV-Vis and NMR spectra of C-59(CHPh2)N have been calcula ted and discussed. The results are in good agreement with experimental resu lts. The nonlinear second-order optical susceptibility beta(mu) of C-59(CHP h2)N have been calculated too, and the result shows that this molecule has quite a big nonlinear second-order optical susceptibility.