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A Dinuclear Paddle-Wheel Cu(II) Complex [Cu2(L)4(H2O)2]·2H2O [HL=2-(Methoxycarbonyl)Benzoic Acid)]: Crystallographic, Magnetic, and Theoretical Analyses

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Abstract

A dinuclear paddle-wheel Cu(II) complex [Cu2(L)4(H2O)2]·2H2O (1) [HL=2-(methoxycarbonyl)benzoic acid)] is crystallized and characterized by spectral and magnetic analyses and single crystal X-ray crystallography. Single crystal XRD reveals that the complex crystallizes in the triclinic P-1 space group and has a square pyramidal environment around each copper(II) atom with a Cu ··· Cu intramolecular distance of 2.631 Å. Noncovalent C-Hπp interactions generate a 1D chain, thus consolidating the crystal lattice. Such non-covalent interactions are verified theoretically by the Hirshfeld surface analysis, while a theoretical approach of molecular docking discloses the binding affinity of the complex with DNA which occurs interestingly in the major groove region through the free ester group present in the complex. Moreover, the temperature-variable magnetic data measured under an applied dc field of 0.1T in the temperature range 2-300 K show the presence of strong antiferromagnetic interactions between the two Cu(II) centres of the complex.

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Funding

Authors thank Chairperson, Department of Chemistry, Aligarh Muslim University, Aligarh for providing necessary research facilities and |DST-FIST, DST PURSE, and |UGC DRS-II (SAP) for funding.

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Authors and Affiliations

  1. Department of Chemistry, Aligarh Muslim University, Aligarh, India

    F. Vakil, I. Mantasha & M. Shahid

  2. Department of Applied Chemistry, ZHCET, Aligarh Muslim University, Aligarh, India

    M. Ahmad

Authors
  1. F. Vakil
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  2. I. Mantasha
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  3. M. Shahid
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  4. M. Ahmad
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Correspondence to M. Shahid.

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The authors declare that they have no conflict of interests.

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Vakil, F., Mantasha, I., Shahid, M. et al. A Dinuclear Paddle-Wheel Cu(II) Complex [Cu2(L)4(H2O)2]·2H2O [HL=2-(Methoxycarbonyl)Benzoic Acid)]: Crystallographic, Magnetic, and Theoretical Analyses. J Struct Chem 60, 1971–1982 (2019). https://doi.org/10.1134/S0022476619120138

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