LAUSR

Abstract Cu(II) complex of (BINO)Cu, (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol, has been synthesized and characterized by FT-IR, UV–Vis and X–ray diffraction techniques. The (BINO)Cu complex crystallizes in the triclinic space group P-1 with a = 14.0545 (5) A, b = 18.5744 (8) A, c = 20.0541 (7) A, α = 93.317 (3)°, β = 109.053 (3)°, ɣ = 95.229 (3)°, Z = 4 and Z’ = 2, the asymmetric unit contains 2 molecules. X–ray diffraction technique results showed that title complex is in a distorted square environment with τ=0.0436. Also, Hirshfeld surface (HS) analysis is carried out to understand the molecular interactions (fingerprint plots) and molecular surface contours. The close contacts of H⋯H/H⋯H (61.9%) and Cl⋯H/H⋯Cl (15.8%) shows a largest portion of total HS. Optimization of the title molecule was studied using B3LYP and M05–2X functionals in DFT method at the LANL2DZ basis set. Theoretical calculations is a good way for obtaining detailed information about local and global chemical activity, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. According to local chemical activity results (MEP, Fukui function and net charge analyses), the optimized structure shows more electrophilic nature than nucleophilic one. Optimized structure is a soft molecule ( η =1.689 eV for spin α and η  = 1.131eV for spin β and s = 0.296 eV-1 for spin α and s = 0.442 eV-1 for spin β) so it shows very high chemical reactivity, low kinetic stability and displays higher intramolecular charge transfer. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO).