Copper Coordination Dynamics: Synthesis and Structural Insights Utilizing DFT, Hirshfeld, and Antimicrobial Analysis

Abstract

In this work, two copper coordination compounds, ([Cu(phen)(L)(OH)(NO3)]NO3–) (ML1) and ([Cu(L)4(H2O)2)](NO3–)2) (ML2), have been synthesized and characterized (SC-XRD). ML1 is a long polymeric chain with a stable distorted octahedral geometry that is assembled from ligands such as 1,10-phenanthroline (Phen), 2-amino-5-methyl-1,3,4-thiadiazole (L), hydroxide (OH), and nitrate (NO3–). In contrast, ML2 is made up of water molecules and L ligands, forming the usual octahedral geometry. Furthermore, in the crystal structures of ML1 and ML2, the nitrate anion is essential for the formation of distinct supramolecular clusters. To confirm the structural integrity, we applied Hirshfeld surface analysis and Density Functional Theory (DFT) computations. We also evaluated the antibacterial efficacy of these compounds computationally and experimentally, which confirmed their potential to serve as potent inhibitors of drug-resistant microbial infections.