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 The stable structure of the molecule was obtained by using the INDO series of theoretical methods for the synthesis of C5 9 (C6 H4 OCH3) N from (C5 9N) 2 and anisole. The results show that C5 9 (C6 H4 OCH3) N has the Cs symmetry.The UV-Vis spectrum and NMR line number of the molecule were discussed based on the optimized configuration, and the results are in good agreement with the experiment.The second order nonlinear optical coefficient of C5 9 (C6 H4OCH3) N βμ, the results show that this material has a larger second-order nonlinear optical coefficient