Hyperpolarizabilities of Chelidamic Acid Complexes M-m(C-7H-3O-5N)-n (M=Cu, Ag): Theoretical Analysis
The frequency-dependent hyperpolarizabilities of cbelidamic acid complexes M_m(C_7H_3O_5N)n (M=Cu, Ag) were investigated under the time dependent density functional theory (TDDFT) combined with the sum-over-states method (SOS). The relationship between molecular orbitals and nonlinear optical (NLO) properties has been explored. The results show that the charge transitions of π-π~* and 3d_M-π~* are very important to the second-order polarizabilities, and the largest component of dynamic β is 3.84×10~(-25) cm~5·esu~(-1) at 0.74 eV for Ag_2Cu_2(C_7H_3O_5N)_4.The charge transition between π-π~* is also highly crucial to the third-order polarizabilities, and the largest component of dynamic γ is -4.46×10~(-29) esu at 0.50 eV for Ag_2Cu_2(C_7H_3O_5N)_4. The central Cu ion, as electron bridge,extends the range of delocalization and leads to an interesting phenomenon of piroconjugation.
作 者： ZHANG, Xin ZHOU, Guowei TAN, Kai GUO, Guocong LIN, Menghai ZHANG, Qianer 作者单位： ZHANG, Xin,TAN, Kai,LIN, Menghai,ZHANG, Qianer(State Key Laboratory of Physical Chemistry of Solid Surfaces and Center for Theoretical Chemistry,Department of Chemistry, Xiamen University, Xiamen, Fujian 361005, China)ZHOU, Guowei,GUO, Guocong(State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences, Fuzhou, Fujian 350002, China)
刊 名： 中国化学（英文版） SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY 年，卷(期)： 2009 27(11) 分类号： O6 关键词： nonlinear optics hyperpolarizability chelidamic acid charge transfer