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

[Display omitted] • Synthesized two copper coordination compounds, ML1 and ML2, characterized using FTIR, EPR, and SC-XRD. • Nitrate anion crucial for distinct supramolecular clusters in both ML1 and ML2. • The crystal structure of ML1 displays a polymeric 1D chain with π-π stacking and H-bonding interactions, while ML2 exhibits a crystal structure with distorted octahedral coordination geometry, featuring nitrate compensating positive charge. • EPR spectroscopy confirms T 2 g6 and Eg3 electron configurations. • Hirshfeld surface analysis reveals H⋅⋅⋅O, H⋅⋅⋅N, and H⋅⋅⋅S interactions as significant in both complexes. • Quantum calculations show that the optimized geometries align well with experimentally determined bond lengths. • ML1 shows superior binding affinities to ML2 against E. coli and C. albicans receptors, with binding energies (-8.5 kcal mol-1 for E. coli, −9.2 kcal mol-1 for C. albicans) comparable to ofloxacin and itraconazole. • ML1 and ML2 exhibit potent antimicrobial properties against S. aureus, E. coli, P. aeruginosa, A. niger, A. flavus, and C. albicans, highlighting their potential for developing effective antimicrobial compounds. In this work, two copper coordination compounds, ([Cu(phen)(L)(OH)(NO 3)]NO 3 –) (ML1) and ([Cu(L) 4 (H 2 O) 2)](NO 3 –) 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 (NO 3 –). 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. [ABSTRACT FROM AUTHOR]