期刊
DYES AND PIGMENTS
卷 126, 期 -, 页码 29-37出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.dyepig.2015.11.006
关键词
Ferrocene-based chromophore; Second-order nonlinear optical response; pi-pi stacking interaction; Intramolecular interlayer charge transfer; Sum-over-states method; Switchable first hyperpolarizability
资金
- National Natural Science Foundation of China [21173035]
The control of rotational motion, using an external impulse (such as redox), has been intensively pursued as nonlinear optics switch. Four redox responsive ferrocene-based actuators with varied pi-conjugated units have been systematically investigated by the density functional theory. The open structures of these complexes with antiparallel orientation of both pi-conjugated units are due to the large charge repulsion effect, while the closed forms are stabilized by the intramolecular pi-pi stacking interactions. The rotational motion can be triggered by reduction process preferentially centered on the pi-conjugated units. The polarizabilities and first hyperpolarizabilities of complexes [3](closed)(2+) and [4](closed)(2+) are significant enhanced, which are respectively related to the electronic spatial extent and intramolecular interlayer charge transfer occurred between two respective pi-conjugated units. Overall, the present work shows that one can design the molecular nonlinear optical switches characterized by a large contrast varying from zero to a large value along the reversible transformations. (C) 2015 Elsevier Ltd. All rights reserved.
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