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

Kargar H., Abyar F., Fallah-Mehrjardi M., Acar E., Dege N., Ashfaq M., ...Daha Fazla

PHYSICAL CHEMISTRY RESEARCH, cilt.14, sa.1, ss.9-27, 2026 (ESCI, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 14 Sayı: 1
  • Basım Tarihi: 2026
  • Doi Numarası: 10.22036/pcr.2025.540201.2722
  • Dergi Adı: PHYSICAL CHEMISTRY RESEARCH
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.9-27
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

We report the synthesis and characterization of a new tetranuclear Cu(I) complex, [Cu2(L4CN)mu 2-I]2, derived from a Salpn-type Schiff base ligand (L4CN = 4,4'-[propane-1,3-diylbis(nitrilomethylidyne)]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 explained electron flow and stabilization pathways. Molecular docking revealed stable binding sites with DNA and strong interactions with BSA at active sites, indicating possible biochemical relevance. These results highlight the biochemical effects of these metal complexes.