C59(C6H4OCH3)N的结构、光谱和二阶非线性光学性质的理论研究

用INDO系列方法对由(C₅₉N)₂和苯甲醚合成的衍生物C₅₉(C₆H₄OCH₃)N进行了理论研究,得到了分子的稳定构型.结果表明,C₅₉(C₆H₄OCH₃)N具有C_s对称性.以优化构型为基础讨论了分子的UV-Vis光谱、NMR谱线数,结果与实验符合得很好.本文还计算了C₅₉(C₆H₄OCH₃)N的二阶非线性光学系数β_μ,结果表明这种物质具有较大的二阶非线性光学系数.

Theoretical Research on the Electronic Structure, Spectra and Nonlinear Second-order Optical Property of C59(C6H4OCH3)N

We have made theoretical research on the substituted azafullerene C₅₉ (C₆H₄OCH₃)Nsysthesised from (C₅₉ N)₂ and to anisole with the INDOseries methods. The stable molecular configuration of C₅₉ (C₆H₄OCH₃)N has been obtained, and C₅₉ (C₆H₄OCH₃)Nis C_s symmetry. On the basis of the obtained geometry, the UV Vis and NMRspactra of C₅₉ (C₆H₄OCH₃)Nhave been calculated and discussed. The results are in good agreement with experimental results. The nonlinear second order optical susceptibility β_μ of C₅₉ (C₆H₄OCH₃)Nhave been calculated too. The result shows that this molecule has a quite big nonlinear second order optical susceptibility.