Hyperpolarizabilities of Chelidamic Acid Complexes M_m(C_7H_3O_5N)_n (M=Cu, Ag): Theoretical Analysis |
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| Authors: | ZHANG Xin ZHOU Guowei TAN Kai GUO Guocong LIN Menghai ZHANG Qianer |
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| Institution: | 1. State Key Laboratory of Physical Chemistry of Solid Surfaces and Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen, Fujian 361005, China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China;3. Tel.: 0086‐592‐2184300;4. Fax: 0086‐592‐2184708 |
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| Abstract: | The frequency‐dependent hyperpolarizabilities of chelidamic acid complexes Mm(C7H3O5N)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 3dM‐π* are very important to the second‐order polarizabilities, and the largest component of dynamic β is 3.84×10?25 cm5·esu?1 at 0.74 eV for Ag2Cu2(C7H3O5N)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 Ag2Cu2(C7H3O5N)4. The central Cu ion, as electron bridge, extends the range of delocalization and leads to an interesting phenomenon of spiroconjugation. |
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| Keywords: | nonlinear optics hyperpolarizability chelidamic acid charge transfer |
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