Theoretical Studies on Electronic Spectrum and Third-order Nonlinear Optical Properties of Centrosymmetric Pyrazine Derivatives

Abstract

Abstract: Using quantum chemistry ab initio HF and semiempirical ZINDO-SOS methods, electronic spectrum and third-order nonlinear optical coefficients of pyrazine and its derivatives were systematically investigated. The results indicate that with the increase of conjugated chain length, the maximum wavelength and nonlinear optical coefficients increase while the energy gap of the frontier molecular orbital decreases. And the substituent effects were also discussed. If a typical electron-acceptor group such as _NO₂ was introduced into the molecule, owing to the conjugation influence on the system with N and O atoms, the third order nonlinear optical coefficients are larger than the molecule substituted by an electron-donor group such as _NH₂.

Key words: Pyrazine derivatives, Quantum chemical calculation, Electronic spectrum, Third-order NLO coefficients

CLC Number:

O641

TrendMD:

QIU Yong-Qing, YU Hai-Ying, SU Zhong-Min, ZHAO Liang, WANG Rong-Shun, ZHU Yu-Lan, . Theoretical Studies on Electronic Spectrum and Third-order Nonlinear Optical Properties of Centrosymmetric Pyrazine Derivatives[J]. Chem. J. Chinese Universities, 2004, 25(12): 2335.

References

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