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• W2077363008 abstract "The frequency-dependent hyperpolarizabilities of chelidamic acid complexes Mm(C7H3O5N)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 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." @default.
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• W2077363008 date "2009-11-01" @default.
• W2077363008 modified "2023-09-26" @default.
• W2077363008 title "Hyperpolarizabilities of Chelidamic Acid Complexes Mm(C7H3O5N)n(MCu, Ag): Theoretical Analysis" @default.
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• W2077363008 doi "https://doi.org/10.1002/cjoc.200990354" @default.
• W2077363008 hasPublicationYear "2009" @default.
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