Synthesis, Structural, Spectroscopic, Hirshfeld Surface Analysis and Computational Study of Copper Complex Containing Salicylaldimine Ligands

Abstract

Herein, a new Schiff base copper complex named as of Bis{(E)-5-(diethylamino)-2-(((3-iodo-4-methylphenyl)imino)methyl)phenol}copper(II) ( DIMP- Cu ) is synthesized by the reaction of (E)-5-(diethylamino)-2-(((3-iodo-4-methylphenyl)imino)methyl)phenol with copper(II)acetate monohydrate in ethanol. The complex is characterized by FT-IR, UV-visible, 1 H NMR and 13 C NMR . Moreover, the crystal structure is determined by single crystal X-rays diffraction analysis (SC-XRD) which showed that the coordination geometry around Cu-atom is distorted square planar. The supramolecular assembly is mainly stabilized by CH I bonding. The non-covalent interactions are further inspected by Hirshfeld surface analysis. Mechanical response of the crystal is predicted by void analysis. Computational study is carried out by using HF/3-21G electron density model in order to find the interaction energy between molecular pairs.