| C59(CHPh2)N的电子结构、UV-Vis光谱、NMR谱及非线性光学性质的理论研究 |
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| 引用本文： | 任爱民,封继康,孙秀云,郭景富,潘革波,李伟,孙家锺. C59(CHPh2)N的电子结构、UV-Vis光谱、NMR谱及非线性光学性质的理论研究[J]. 高等学校化学学报, 1999, 20(4): 593 |
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| 作者姓名： | 任爱民 封继康 孙秀云 郭景富 潘革波 李伟 孙家锺 |
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| 作者单位： | 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;2. 东北师范大学物理系, 长春 130024 |
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| 基金项目： | 国家自然科学基金,教育部博士点专项基金 |
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| 摘 要： | 用INDO系列方法对由(C59N)2和CH2Ph2合成的第一个C59N衍生物C59(CHPh2)N进行了理论研究,得到了C59(CHPh2)N的稳定分子构型,表明C59(CHPh2)N为Cs对称性,并在此基础上讨论了C59(CHPh2)N的UV-Vis光谱、NMR谱.计算表明C59(CHPh2)N的二阶非线性光学系数βμ较大.
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| 关 键 词： | C59(CHPh2)N UV－Vis光谱 二阶非线性光学系数 |
| 收稿时间： | 1998-03-26 |
Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Second-order Optical Property of C59(CHPh2)N |
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| REN Ai-Min,FENG Ji-Kang,SUN Xiu-Yun,GUO Jing-Fu,PAN Ge-Bo,LI Wei,SUN Chia-Chung. Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Second-order Optical Property of C59(CHPh2)N[J]. Chemical Research In Chinese Universities, 1999, 20(4): 593 |
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| Authors: | REN Ai-Min FENG Ji-Kang SUN Xiu-Yun GUO Jing-Fu PAN Ge-Bo LI Wei SUN Chia-Chung |
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| Affiliation: | 1. Institute of Theoretical Chemistry of Jilin University, The Key Laboratory of Theoretical and Computational Chemistry, Changchun, 130023;2. Department of Physics, Northeast Normal University, Changchun, 130024 |
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| Abstract: | In this paper, we have made a theoretical research on the substituted azafullerene {C59(CHPh2)N} synthesized from (C59N)2 and CH2Ph2 using the INDO series methods. The stable molecular configuration of C59(CHPh2)N have been obtained, which shows that C59(CHPh2)N is Cs symmetry. On the basis of above geometry, the UVVis and NMR spectra of C59(CHPh2)N have been calculated and discussed. The results are in good agreement with experimental results. The nonlinear secondorder optical susceptibility of C59(CHPh2)N have been calculated too, and the result shows that this molecule has quite a big nonlinear secondorder optical susceptibility. |
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| Keywords: | C59(CHPh2)N |
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