Synthesis, SC-XRD, HSA, DFT Calculations, and Molecular Docking Studies of a New CuI Complex Bearing the Bidentate Schiff Base Derived from Trimethylenediamine and 4-Cyanobenzaldehyde
نویسندگان
1 Department of Chemical Engineering, Faculty of Engineering, Ardakan University, P.O. Box 184, Ardakan, Iran
2 Department of Chemical Engineering, Faculty of Engineering, Ardakan University, P.O. Box: 184, Ardakan, Iran
3 Institute of Chemistry, University of Sargodha, Punjab, 40100, Pakistan. Department of Chemistry, University of Mianwali, Mianwali, 42200, Pakistan
4 Department of Physics, University of Sargodha, Punjab, 40100, Pakistan
5 Department of Chemistry, Payame Noor University (PNU), 19395-4697, Tehran, Iran
6 Department of Physics, Faculty of Science, Ondokuz Mayıs University, 55200, Samsun, Turkey
7 Department of Physics, Faculty of Science, Ondokuz Mayıs University, 55200, Samsun, Turkey
8 Department of Physics, University of Sargodha, Punjab, 40100, Pakistan
doi
10.22036/pcr.2025.540201.2722چکیده
We report the synthesis and characterization of a new tetranuclear Cu(I) complex, [Cu2(L4CN)I2], derived from a Salpn-type Schiff base ligand (L4CN = 4,4'-(propane-1,3-diylbis(azanylylidene))bis(methanylylidene))dibenzonitrile). Single-crystal XRD revealed a structure where each copper center adopts a distorted trigonal planar geometry, coordinated by two iodide ligands and one imine N-atom. N-atoms of cyano groups facilitate intermolecular interactions, stabilizing the solid-state assembly, as confirmed by Hirshfeld surface analysis. Computational studies (FMO, MEP, NBO, NPA) probed the electronic structure. NPA indicated positive charges on copper centers and negative charges on donor atoms, highlighting charge transfer. Ligand orbitals were found to significantly support the metal centers, with electron density variations reflecting the complex architecture. Second-order perturbation analysis complemented this by elucidating electron flow and stabilization pathways. Molecular docking identified stable binding sites for the complex with DNA and revealed significant interactions with Bovine Serum Albumin (BSA) at active sites, suggesting potential biochemical relevance. These findings are pivotal in elucidating the biochemical processes influenced by these metal complexes.
