Structural and electrochemical properties of a Cu(I) Schiff-base complex: Catalytic application to the synthesis of tetrahydropyrimidine derivatives

Abstract

Herein, we report the synthesis and spectroanalytical characterization of one-dimensional polymeric Cu(I) complex [Cu(L2Br)I]n, incorporating N,N′-bis(2-bromobenzylidene)ethane-1,2-diamine Schiff base ligand, L2Br. Single crystal X-ray diffraction (SC-XRD) was used to examine the specific organization of atoms in the complex. The results showed that the Cu ion was coordinated only through the N donor sites of the Schiff base. The complex's tetrahedral shape was distorted, as demonstrated by the bond angles around the metal atom. The natural bond orbital and atoms in molecules investigations were also carried out in order to gain greater knowledge of the Cu(I) complex's intermolecular charge transfer characteristics. The redox nature of the the complex was assessed by the cyclic voltammetry (CV) technique. The Cu(I)/Cu(II) redox arrangement has been observed to exhibit characteristics consistent with a quasi-reversible method. Furthermore, the catalytic activity of the Cu(I) complex was executed in the first-time synthesis of new tetrahydropyrimidine derivatives by treating various aryl nitriles with 2,2-dimethyl-1,3-propanediamine under conventional thermal conditions. A mechanism for the catalytic reaction was suggested and investigated by density functional theory (DFT). © 2024 Elsevier B.V.