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Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study

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Abstract

Theoretical studies on the coordination stabilities, spectra and DNA-binding trend for the series of metal-varied complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn; IDB = N, N -bis(2-benzimidazolylmethyl) amine), have been carried out by using the DFT/B3LYP method and PCM model. The calculated coordination stabilities (S) for these complexes present a trend of S(Ni) > S(Co) > S(Fe) > S(Cu) > S(Zn) > S(Mn). It has been estimated from the molecular orbital energies of the complexes that the DNA-binding affinities (A) of the complexes are in the order of A(Zn) < A(Mn) < A(Fe) ≈ A(Co) < A(Ni) < A(Cu). The studied results indicate that the Cu, Ni and Co complexes with large coordination stabilities present the low virtual orbitals, consequently yielding to the favorable DNA-binding affinities. The spectral properties of excitation energies and oscillator strengths for M(IDB)Cl2 in the ultraviolet region were calculated by TD-DFT/B3LYP method.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (No. 20673011, 20631020, and 20771017) and the Major State Basic Research Development Programs (grant No. G2004CB719900). We also acknowledge computing resources provided by the HPSC of Beijing Normal University.

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  1. College of Chemistry, Beijing Normal University, 19# Xinjiekouwai street, Haidian district, Beijing, 100875, People’s Republic of China

    Yanyan Zhu, Yan Wang & Guangju Chen

  2. State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, People’s Republic of China

    Zhanfen Chen & Zijian Guo

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  1. Yanyan Zhu
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Correspondence to Yan Wang or Guangju Chen.

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Zhu, Y., Chen, Z., Guo, Z. et al. Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study. J Mol Model 15, 469–479 (2009). https://doi.org/10.1007/s00894-008-0432-7

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