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DFT study on second-order nonlinear optical properties of Pt(II) complexes with different chromophores

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Abstract

DFT B3LYP/LANL2DZ method was employed to calculate electron properties and the second-order nonlinear optical (NLO) respond of platinum (II) complexes which have been synthesized by Weinstein group. 4,7-diphenyl-1,10-phenanthroline shows the ability to push electron in these complexes. Metal Pt plays a balancing charge role. Comparing complex 1b–6b with complex a, the βvec value of complex 1b–5b is larger than one of complex a, while the βvec value of complex 6b is smaller than one of complex a. In these seven complexes, the βvec values of complexes increase with decreasing of the energy difference between HOMO and LUMO. Moreover, the electron transfers from deeper layer occupied orbitals to empty orbitals have a distinct contribution to second-order NLO coefficient.

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, China

    XiaoDong Liu, YongQing Qiu, Hui Chen, Na Li, ShiLing Sun & ZhongMin Su

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  1. XiaoDong Liu
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  2. YongQing Qiu
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  3. Hui Chen
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  4. Na Li
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  5. ShiLing Sun
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  6. ZhongMin Su
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Correspondence to YongQing Qiu.

Additional information

Supported by Program for Changjiang Scholars and Innovative Research Team in University, the Foundation of Jilin Provincial Excellent Youth (Grant No. 20050107) and Youth Science Foundation of Northeast Normal University (Grant No. 111494117)

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Liu, X., Qiu, Y., Chen, H. et al. DFT study on second-order nonlinear optical properties of Pt(II) complexes with different chromophores. Sci. China Ser. B-Chem. 52, 144–152 (2009). https://doi.org/10.1007/s11426-008-0024-5

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  • DOI: https://doi.org/10.1007/s11426-008-0024-5

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