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Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study

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Abstract

The electronic structures and spectra of a series of nickel (II) complexes, (POCOPR)NiX (X = Br, 1; CN, 2; OSO2CF3, 3; OC(O)CH3, 4; ONO2, 5; C≡CPh, 6; Br, 7; OSO2CF3, 8; OC(O)CH3, 9; R = Ph, 1–6; i-Pr, 7–9) have been investigated by DFT (Density Functional Theory) and TD-DFT (Time-Dependent Density Functional Theory) methods. Several DFT and TD-DFT functionals are tested in this work to select one with high performance/costs ratio for these complexes. The effect of different primary and secondary ligands on transition characters and absorption peak positions is studied.

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Authors and Affiliations

  1. Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, Henan, 475004, P.R. China

    Li Wang, Jia Guo, Jinmiao Wen & Jinglai Zhang

  2. Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, P.R. China

    Hongqing He

Authors
  1. Li Wang
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  2. Jia Guo
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  3. Jinmiao Wen
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  4. Hongqing He
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  5. Jinglai Zhang
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Correspondence to Jinglai Zhang.

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Wang, L., Guo, J., Wen, J. et al. Effect of primary and secondary ligands on electronic structures and spectra of a series of nickel (II) complexes: a density functional theory study. Eur. Phys. J. D 67, 241 (2013). https://doi.org/10.1140/epjd/e2013-40216-1

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  • DOI: https://doi.org/10.1140/epjd/e2013-40216-1

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