Self-assembled heterometallic Cu(II)–Na(I) coordination polymer with salen-type Schiff base ligand: structural analysis, antimicrobial, DFT and molecular docking study

In this work, one new heterometallic Cu(II)/Na(I) 3D coordination polymer [CuNa(Hhpmet)(H2O)(OH)]n (1) has been synthesized by using the Schiff base ligand namely, 2-[(E)-(2-hydroxyphenyl)methyleneamino]terephthalic acid [H3hpmet], Cu(NO3)2.6H2O and NaOH. Complex 1 was characterized by elemental analysis, FT-IR, UV–Vis, NMR spectroscopic measurements along with and single-crystal X-ray diffraction study. The single-crystal X-ray diffraction (XRD) analysis reveals that in complex 1, the copper (II) adopts a distorted square pyramidal geometry with the addition index parameter (τ) value 0.018 whereas Na(I) center possess tetrahedral geometry. Here, DFT study was carried out to give insight in HOMO–LUMO energy gap, MEP surface and topology analysis whereas Hirshfeld surface (HS) study further points toward packing interactions. In addition, complex 1 was investigated for its antibacterial efficacy toward Gram-positive and Gram-negative strains. Molecular docking assessed antibacterial potency of the complex 1 toward protein molecules.