Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Secondorder Optical Property of C59(CHPh2)N

Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (4): 593.

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Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Secondorder Optical Property of C₅₉(CHPh₂)N

REN Ai-Min¹, FENG Ji-Kang¹, SUN Xiu-Yun¹, GUO Jing-Fu², PAN Ge-Bo¹, LI Wei¹, SUN Chia-Chung¹

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

Received:1998-03-26 Online:1999-04-24 Published:1999-04-24

Abstract

Abstract: In this paper, we have made a theoretical research on the substituted azafullerene C₅₉(CHPh₂)N synthesized from (C₅₉N)₂and CH₂Ph₂using the INDO series methods. The stable molecular configuration of C₅₉(CHPh₂)N have been obtained, which shows that C₅₉(CHPh₂)N is C_ssymmetry. On the basis of above geometry, the UV-Vis 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.

Key words: C₅₉(CHPh₂)N, UV-Vis spectra, Nonlinear secondorder optical property

CLC Number:

O641.12

TrendMD:

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 Secondorder Optical Property of C₅₉(CHPh₂)N[J]. Chem. J. Chinese Universities, 1999, 20(4): 593.

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Theoretical Research on the Electronic Structure, the UV-Vis, NMR Spectra and Nonlinear Secondorder Optical Property of C₅₉(CHPh₂)N

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