Theoretical Study on the Organic NLO Chromophores-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part

Abstract

Abstract: We designed 12 organic NLO chromophores with 1,3-dithiol-2-ylidene moiety as the electron-donating part. At first we optimize the geometry with AM1 method, then gain the spectroscopy using INDO/CI method which has been tested to be effective for the conjugated molecules. On the basis of this, we designed the program-SOS expression for calculating the first hyperpolarizability β and explained micro-mechanically in order to offer a theoretical instruction for exploring NLO materials possessing good properties.

Key words: NLO, 1,3-Dithiol-2-ylidene, INDO/CI, SOS formula

CLC Number:

O641

TrendMD:

LIU Xiao-Juan, FENG Ji-Kang, REN Ai-Min, SUN Jia-Zhong . Theoretical Study on the Organic NLO Chromophores^-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part[J]. Chem. J. Chinese Universities, 2003, 24(3): 488.

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Theoretical Study on the Organic NLO Chromophores^-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part

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