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

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.