【摘要】 用 INDO系列方法对由 (C5 9N) 2 和苯甲醚合成的衍生物 C5 9(C6 H4OCH3) N进行了理论研究 ,得到了分子的稳定构型 .结果表明 ,C5 9(C6 H4OCH3) N具有 Cs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 C5 9(C6 H4OCH3) N的二阶非线性光学系数 βμ,结果表明这种物质具有较大的二阶非线性光学系数更多还原

【Abstract】 We have made theoretical research on the substituted azafullerene C 59 (C 6H 4OCH 3)N systhesised from (C 59 N) 2 and to anisole with the INDO series methods. The stable molecular configuration of \{C 59 (C 6H 4OCH 3)N\} has been obtained, and C 59 (C 6H 4OCH 3)N is C s symmetry. On the basis of the obtained geometry, the UV Vis and NMR spactra of C 59 (C 6H 4OCH 3)N have been calculated and discussed. The results are in good agreement with experimental results. The nonlinear second order optical susceptibility β μ of C 59 (C 6H 4OCH 3)N have been calculated too. The result shows that this molecule has a quite big nonlinear second order optical susceptibility.更多还原