dπa型苯并噻二唑衍生物的非线性光学性质理论分析 word格式.docxVIP

AbstractOrganic materials with nonlinear optical (NLO) properties are currently very important in high-technology field and attracting considerable attention because of their potential applications in optoelectronic devices of telecommunications, information storage, optical switching, and signal processing. The searching and designing of high-performance NLO materials is the main task in this field. The organic compounds with D-π-A structure reveal good NLO activity by theoretical study of the NLO property about a series of organic compounds, and these organic compounds has been supposed to be new generation multifunctional NLO materials by more decorating.The nonlinear optics and nonlinear optical materials and briefly summarized research progress of the organic nonlinear optical materials with D-π-A structure were introduced in this paper.Four basic theoretical simulation about the nonlinear optical properties ,those were molecular orbital (MO) theory, HF self-consistent field, semi-empirical calculational method and density functional theory (DFT), and two kinds of commonly-used methods calculating nonlinear optical susceptibility that were finite-field method(FF) and completely summation method (SOS) were reviewed briefly.Multiple series of benzothiadiazole derivatives with D-π-A structure and different push-pull electronic group were esigned in this research work. The symmetric or asymmetric π-conjugated bridge of benzothiadiazole derivatives were lengthen with carbon-carbon double bond or graphene nanoribbon. The nonlinear properties of this benzothiadiazole derivatives were calculated by semi-empirical finite filed/AM1 method of Mopac2009 in CS Chem3D Ultra12.0. The calculation results show that:(1) When the length of π-conjugated bridge with graphene nanoribbon was the same long as π-conjugated bridge with carbon-carbon double bond, π-conjugated bridge with graphene nanoribbon has a greater impact on the hyperpolarizability of title molecules than π-conjuga