Theoretical Research on the Electronic Structure, Spectra and Nonlinear Second order Optical Property of C59(C6H4OCH3)N

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (3): 417.

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Theoretical Research on the Electronic Structure, Spectra and Nonlinear Second order Optical Property of C₅₉(C₆H₄OCH₃)N

FENG Ji-Kang, JIN Hong-Wei, REN Ai-Min, Sun-Xiu-Yun, Fu-Wei

State Key Laboratory of Theoretical and Computational Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:1999-03-05 Online:2000-03-24 Published:2000-03-24

Abstract

Abstract: We have made theoretical research on the substituted azafullerene C₅₉ (C₆H₄OCH₃)Nsysthesised from (C₅₉ N)₂ and to anisole with the INDOseries methods. The stable molecular configuration of C₅₉ (C₆H₄OCH₃)N has been obtained, and C₅₉ (C₆H₄OCH₃)Nis C_s symmetry. On the basis of the obtained geometry, the UV Vis and NMRspactra of C₅₉ (C₆H₄OCH₃)Nhave been calculated and discussed. The results are in good agreement with experimental results. The nonlinear second order optical susceptibility β_μ of C₅₉ (C₆H₄OCH₃)Nhave been calculated too. The result shows that this molecule has a quite big nonlinear second order optical susceptibility.

Key words: C₅₉(C₆H₄OCH₃)N, UV-Vis spectra, Nonlinear second-order optical property

CLC Number:

O641

TrendMD:

FENG Ji-Kang, JIN Hong-Wei, REN Ai-Min, Sun-Xiu-Yun, Fu-Wei . Theoretical Research on the Electronic Structure, Spectra and Nonlinear Second order Optical Property of C₅₉(C₆H₄OCH₃)N[J]. Chem. J. Chinese Universities, 2000, 21(3): 417.

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Theoretical Research on the Electronic Structure, Spectra and Nonlinear Second order Optical Property of C₅₉(C₆H₄OCH₃)N

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