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Redox-active ferrocene-dithiolenes hybrid complexes showing switchable nonlinear optical properties

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Abstract

Density functional theory(DFT) calculations were carried out to investigate the geometry structures, redox properties and second-order nonlinear optical(NLO) properties of ferrocene(Fc)-dithiolenes hybrid complexes. The switchable second-order NLO properties of these complexes are induced by the redox process. The oxidized process significantly affects the geometrical structures of the dithiolene moieties, that is, the embowed dithiolene moieties change into planar structures. It supports that the dithiolene moieties are the oxidized center. The β tot values of the cationic species are at least 4 and 10 times those of their corresponding parent complexes, respectively. Further, the time-dependent DFT calculation illustrates that the low-energy absorption(which is helpful for the large NLO response) is mainly assigned to intra-ligand charge transfer [π(ex-dithiolene)→π*(ex-dithiolene)]. These results suggest the potential use of the novel Fc-based dithiolenes complexes as versatile and fascinating NLO switching materials.

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Authors and Affiliations

  1. College of Resources and Environmental Sciences, Jilin Agricultural University, Changchun, 130118, P. R. China

    Hailing Yu & Bo Hong

  2. State Environmental Protection Key Laboratory of Wetland Ecology and Vegetation Restoration, Northeast Normal University, Changchun, 130024, P. R. China

    Hongyan Zhao

Authors
  1. Hailing Yu
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  2. Bo Hong
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  3. Hongyan Zhao
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Corresponding authors

Correspondence to Bo Hong or Hongyan Zhao.

Additional information

Supported by the National Natural Science Foundation of China(No.41471165), the Natural Science Foundation of Jilin Province, China(No.20130101081JC) and the Scientific Research Found of Jilin Agricultural University China(No.2015049).

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Yu, H., Hong, B. & Zhao, H. Redox-active ferrocene-dithiolenes hybrid complexes showing switchable nonlinear optical properties. Chem. Res. Chin. Univ. 31, 792–796 (2015). https://doi.org/10.1007/s40242-015-5168-1

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  • DOI: https://doi.org/10.1007/s40242-015-5168-1

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