Microwave-assisted synthesis, characterization, DFT/CAM-B3LYPD3BJ studies, NBO and QTAIM analysis of two new copper(II) complexes with ɑ-aminophosphonates

Abstract

This study presents the rapid, efficient microwave-assisted synthesis of two novel copper(II) complexes with an α-aminophosphonate ligand. Microwave activation enabled us to avoid organic solvents, hazardous substances, and the extensive purification steps typically required by conventional methods. Additionally, these techniques significantly reduced reaction times. Spectroscopic analyses, including infrared (IR), UV-visible, and X-ray diffraction (XRD), as well as cyclic voltammetry, confirmed the structural characteristics of the synthesized compounds. To gain further insight into the structure and properties of the synthesized complexes, computational analyses were performed at the CAM-B3LYPD3BJ/6-31g(d,p) level of theory. These included Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analysis.