Theoretical Study of the Structures, Spectra and NonlinearSecondorder Optical Properties of SpiroconjugatedCompounds in Comparison with the CorrespondingPolyenes and Polyphenylslinked Compounds

Abstract

Abstract: Using the AM1 and INDO/CI methods, the structures and electronic spectra of spiroconjugated compounds(Ⅰ) have been studied. On the basis of the results above, according to the sumoverstates(SOS) formula, the nonlinear secondorder optical susceptibilities have been calculated. The results have been compared with those of the corresponding polyenes and polyphenylslinked compounds(Ⅱ) and (Ⅲ) calculated by using the same methods. The conclusion is that although the nonlinear secondorder optical susceptibilities β_μ of spiroconjugated compounds(Ⅰ) are less than those of Ⅱand Ⅲ, the transparency is better than these of Ⅱand Ⅲ.

Key words: Spiroconjugated compounds, Electronic spectra, Nonlinear secondorder optical susceptibility

CLC Number:

O644

TrendMD:

SUN Xiu-Yun, FENG Ji-Kang, REN Ai-Min, SUN Chia-Chung . Theoretical Study of the Structures, Spectra and NonlinearSecondorder Optical Properties of SpiroconjugatedCompounds in Comparison with the CorrespondingPolyenes and Polyphenylslinked Compounds[J]. Chem. J. Chinese Universities, 1999, 20(2): 277.

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Theoretical Study of the Structures, Spectra and NonlinearSecondorder Optical Properties of SpiroconjugatedCompounds in Comparison with the CorrespondingPolyenes and Polyphenylslinked Compounds

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