"Synthesis of a Coordination Polymer of Cu (II), FT- IR Spectrum, Single- Crystal X-Ray Crystallography, HOMO – LUMO Analysis, MEP and Biological Investigation In Vitro and Molecular Docking"

Abstract

Experimental and theoretical research on [Cu (dipic) (H2O2)¬]n (1) has been studied. This polymer for the first time has been synthesized under the mild condition from the reaction of Pyridine-2, 6-dicarboxylic acid (dipic), and Cu (NO3)2⋅3H2O solution under ultrasonic irradiation. (1) was confirmed using the FT-IR spectrum and moreover, the structure of this polymer was certified by single-crystal X-ray diffraction. Analysis of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), Molecular Electrostatic Potential (MEP) of the monomer of this polymer have been considered using the DFT method. A molecular docking investigation for the prediction of the ligand-receptor interactions has also been reported. This complex was active against Escherichia coli.