Theoretical Study on Design Molecules with First Hyperpolarizabilities on a Serials of Babituric Acid and Its Derivatives

Abstract

Abstract: On the basis of ZINDO, according to the sum over state expression, we designed the program for calculating the first hyperpolarizability β . The structures, electron spectra and β (-2ω,ω,ω), β (0,0,0) of a series of babituric acid derivative molecules have been studied.The influence of donor, π-conjugated bridge, acceptor, D-π-A, D-A, D-A-Dstructures on the β was examined.At last, we designed some molecules with excellent NLOproperties and good thermal stability, which have a prospect of practical applications

Key words: Nonlinear optical materials, Molecular design, First hyperpolarizability, Babituric acid derivatives

CLC Number:

O644

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FU Wei, FENG Ji-Kang, REN Ai-Min, SUN Chia-Cung. Theoretical Study on Design Molecules with First Hyperpolarizabilities on a Serials of Babituric Acid and Its Derivatives[J]. Chem. J. Chinese Universities, 2000, 21(12): 1892.

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Theoretical Study on Design Molecules with First Hyperpolarizabilities on a Serials of Babituric Acid and Its Derivatives

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