Theoretical Investigation of Nonlinear Optical Properties of Organic and Transition Metal Hybrid Azobenzene Dendrimers |
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Authors: | LIU Cai-Ping LIU Ping WU Ke-Chen |
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Institution: | [1]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on theStructure of Matter, The Chinese Academy of Sciences, Fuzhou, Fujian 350002, China; [2]Graduate School of the Chinese Academy of Sciences, Beijing 100039, China |
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Abstract: | In this work, we report a theoretical exploration of the responses of organic azo-benzene dendrimers. The polarizabilities, the first and second hyperpolarizabilities of the azobenzene monomers (GO), and the first, second and third generation (G1, G2 and G3, respectively) are investigated by semi-empirical methods. The calculated results show that the nonlinear optical (NLO)properties of these organic dendrimers are mainly determined by the azobenzene chromospheres.Additionally, the values of β and γ increase almost in proportion to the number of chromophores. On the other hand, two types of transition metal hybrid azobenzene dendrimers (core-hybrid and branch-end hybrid according to the sites combined with transition metals) are simulated and discussed in detail in the framework of time-dependent density functional theory (TDDFT). The calculated results reveal that the NLO responses of these metal dendrimers distinctly varied as a result of altering the charge transfer transition scale and the excitation energies. |
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Keywords: | azobenzene dendrimer hyperpolarizabilities transition metal hybrid ZINDO TDDFT NLO charge transfer excitation energy |
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