cqvip: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 (G0), 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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