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• W1974319026 endingPage "5252" @default.
• W1974319026 startingPage "5245" @default.
• W1974319026 abstract "In this paper, the relationship between the reversible redox properties and the second-order nonlinear optical (NLO) responses for the title series of complexes has been systematically investigated by using the time-dependent density functional theory (TDDFT) method combined with the sum-over-states (SOS) formalism. The results reveal that the successive reduction processes of five PW11ReN redox states should be PW11ReVII (1) → PW11ReVI (2) → PW11ReV (3) → PW11ReV1e (4) → PW11ReV2e (5). Furthermore, their electrochemical properties have been reproduced successfully. It is noteworthy that the second-order NLO behaviors can be switched by reversible redox for the present studied complexes. Full oxidation constitutes a convenient way to switch off the second-order polarizability (system 1). The incorporation of extra electrons causes significant enhancement in the second-order NLO activity, especially for the third reduced state (system 4), whose static second-order polarizability (βvec) is about 144 times larger than that of fully oxidized 1. The characteristic of the charge-transfer transition corresponding to the dominant contributions to the βvec values indicates that metal-centered redox processes influence the intramolecular donor or acceptor character. Therefore, these kinds of complexes with the facile and reversible redox states could become excellent switchable NLO materials." @default.
• W1974319026 created "2016-06-24" @default.
• W1974319026 creator A5013189975 @default.
• W1974319026 creator A5018135601 @default.
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• W1974319026 creator A5056103707 @default.
• W1974319026 creator A5067018873 @default.
• W1974319026 creator A5067534896 @default.
• W1974319026 creator A5087707184 @default.
• W1974319026 date "2008-05-21" @default.
• W1974319026 modified "2023-09-24" @default.
• W1974319026 title "Reversible Redox-Switchable Second-Order Optical Nonlinearity in Polyoxometalate: A Quantum Chemical Study of [PW₁₁O₃₉(ReN)]^<i>n</i>− (<i>n</i> = 3−7)" @default.
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