Theoretical Investigation of Nonlinear Optical Properties of Organicand Transition Metal Hybrid Azobenzene Dendrimers  

作　　者：刘彩萍 刘萍 吴克琛 

机构地区：[1]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, The Chinese Academy of Sciences

出　　处：《Chinese Journal of Structural Chemistry》2008年第1期25-34,共10页结构化学（英文）

基　　金：This work was supported by the National Natural Science Foundation of China (No. 20573114 and 90203017);the MOST Projects of 2004CB720605 and 2006DFA43020

摘　　要：In this work, we report a theoretical exploration of the responses of organic azobenzene 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 oft and y 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.In this work, we report a theoretical exploration of the responses of organic azobenzene 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 oft and y 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.

关 键 词：azobenzene dendrimer HYPERPOLARIZABILITIES transition metal hybrid ZINDO TDDFT NLO charge transfer excitation energy 

分 类 号：O621.2[理学—有机化学]