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Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey

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Abstract

Molecular geometries and 3D networks of two reported complexes with mixed ligands formulated as [Co(pydco)(bipy)(H2O)2] (1) and [Cu(Hpydco)(bipy)Cl] (2) (H2pydco = pyridine-N-oxide-2,5-dicarboxylic acid, bipy = 2,2′-bipyridine) were studied by density functional theory computations. The molecular units of each compound were optimized as neutral building blocks for their respective 3D networks (1-net and 2-net). Pertinent networks, in amount of or more than summation of binding energies of involved non-covalent forces, have been stabilized. Accordingly, the Grimme's D3 dispersion correction has been applied for accurate computation of those long-distance forces. Therefore, determination of binding energy of each involved non-covalent interaction has been calculated using B3LYP and Grimme’s DFT-D3 and QTAIM manners. The measured results of both methods interestingly are in good agreement.

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Acknowledgements

M.C. gratefully appreciates the financial support by the Hakim Sabzevari University, Sabzevar, Iran, for the cluster center and stand data used in the herein reported calculations.

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Authors and Affiliations

  1. Department of Chemistry, North Tehran Branch, Islamic Azad University, Tehran, Iran

    Nahid Sadat Zargar & Mandana Sabertehrani

  2. Department of Chemistry, Hakim Sabzevari University, Sabzevar, 96179-76487, Iran

    Mohammad Chahkandi

  3. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran

    Behzad Chahkandi

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  1. Nahid Sadat Zargar
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  2. Mohammad Chahkandi
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Contributions

Nahid Sadat Zargar involved in funding acquisition, methodology, validation, writing. Mohammad Chahkandi took part in supervision, conceptualization, validation, project administration, writing–review and editing. Mandana Sabertehrani took part in conceptualization, writing–review and editing. Behzad Chahkandi involved in visualization, data curation, analysis, investigation.

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Correspondence to Mohammad Chahkandi.

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Zargar, N.S., Chahkandi, M., Sabertehrani, M. et al. Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey. Theor Chem Acc 143, 46 (2024). https://doi.org/10.1007/s00214-024-03119-8

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