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Hyperpolarizabilities of Chelidamic Acid Complexes M m (C 7 H 3 O 5 N) n (MCu, Ag): Theoretical Analysis
Author(s) -
Zhang Xin,
Zhou Guowei,
Tan Kai,
Zhou Guocong,
Lin Menghai,
Zhang Qianer
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990354
Subject(s) - chemistry , delocalized electron , ion , density functional theory , time dependent density functional theory , atomic orbital , nonlinear optical , crystallography , polarizability , charge (physics) , molecular orbital , atomic physics , electron , analytical chemistry (journal) , computational chemistry , molecule , nonlinear system , physics , organic chemistry , chromatography , quantum mechanics
The frequency‐dependent hyperpolarizabilities of chelidamic acid complexes M m (C 7 H 3 O 5 N) n (MCu, 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 2 Cu 2 (C 7 H 3 O 5 N) 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 2 Cu 2 (C 7 H 3 O 5 N) 4 . The central Cu ion, as electron bridge, extends the range of delocalization and leads to an interesting phenomenon of spiroconjugation.