C_(59)(C_6H_4CH_3)N的结构、UV-VIS光谱、NMR谱以及非线性光学性质的理论研究

Theoretical Study on the Electronic Structure, UV VIS, NMR Spectra and Nonlinear Second Order Optical Property of C_( 59) (C_6H_4CH_3)N

用ＩＮＤＯ 系列方法对由（Ｃ５９Ｎ）２和甲苯合成的衍生物Ｃ５９ （Ｃ６Ｈ４ＣＨ３）Ｎ进行了理论研究，得到了分子的稳定构型，表明Ｃ５９（Ｃ６Ｈ４ＣＨ３）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，结果与实验符合得很好。还计算了Ｃ５９－（Ｃ６Ｈ４ＣＨ３）Ｎ的二阶非线性光学系数βμ，结果表明这种分子具有较大的二阶非线性光学系数。

We have made theoretical study on the substituted azafullerene C 59 (C 6H 4CH 3)N synthesised from (C 59 N) 2 and toluene using the INDO series methods. The stable molecular configuration of C 59 (C 6H 4CH 3)N has been obtained. It shows that C 59 (C 6H 4CH 3)N is in Cs symmetry. Using above geometry, the UV VIS and NMR spectra of C 59 (C 6H 4CH 3)N have been calculated and discussed. The results are in good agreement with the experiment on data. The nonlinear second order optical susceptibility β μ of C 59 (C 6H 4CH 3)N has also been calculated. The result shows that this molecule has quite large nonlinear second order optical susceptibility.