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Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes

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Abstract

The M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes were designed to study the influence of cation–π interaction on the X∙∙∙N halogen bonds under M05-2X/aug-cc-pVDZ(PP) level. In comparison with the HCCX∙∙∙NH3 complexes, the bond distances of the halogen bonds have decreased, and the interaction energies become more negative. The results show that the X∙∙∙N halogen bonds have been strengthened by the cation−π interactions. For different cations, the enhancing effect is more intensive in the order of Au+ > Cu+ > Ag+ > Li+ > Na+, which indicates that transition metal cations can enhance the halogen bond in a stronger manner. Molecular electrostatic potential and second-order perturbation stabilization energy were calculated to deepen the discussion. In addition, atoms in molecules analysis was performed and the electron density shift was studied.

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Acknowledgments

The author is grateful to help of high performance computing centre in Shandong University and reasonable advice of Prof. Feng in Shandong University.

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Authors and Affiliations

  1. Department of Chemical Engineering, Zibo Vocational Institute, Zibo, 255314, Shandong Province, People’s Republic of China

    Dianguo Geng

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  1. Dianguo Geng
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Correspondence to Dianguo Geng.

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Geng, D. Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes. J Mol Model 20, 2235 (2014). https://doi.org/10.1007/s00894-014-2235-3

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  • DOI: https://doi.org/10.1007/s00894-014-2235-3

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