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DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)

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Abstract

Density functional theory calculations are performed to determine the effect of cation-π and intramolecular hydrogen bond (IMHB) interactions on each other in the formed complexes between transition metal cations (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+) with mesalazine drug. The strength of these interactions is evaluated by energetic, geometric, spectroscopic and topological parameters to explore the mutual effects between them. Atomic charge distribution and characterization of bonds in the studied systems are investigated by natural bond orbital and atoms in molecules analyses, respectively. Our findings show that the presence of IMHB increases the energies of cation–π interaction for the divalent complexes and Co+ complex, while for the other monovalent complexes the reverse process is observed. The results also display that, in most cases, the coexistence of IMHB and cation–π interactions decreases the IMHB strength.

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Acknowledgements

The support of this work by Vali-e-Asr University of Rafsanjan is acknowledged.

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  1. Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box 77176, Rafsanjan, Iran

    Marziyeh Mohammadi

  2. Department of Chemistry, Payame Noor University, P. O. Box 19395-3697, Tehran, Iran

    Fahimeh Alirezapour & Azadeh Khanmohammadi

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  1. Marziyeh Mohammadi
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Mohammadi, M., Alirezapour, F. & Khanmohammadi, A. DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+). Theor Chem Acc 140, 104 (2021). https://doi.org/10.1007/s00214-021-02813-1

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