Paper Title
Copper(II) Monomers Bearing Phenolate-Based Ligands: Theoretical and Experimental Visions

Abstract
Using protonated forms of tridentate phenol amine ligand 2-((benzyl(pyridine-2-ylmethyl)amino)methyl)phenol (HL) mononuclear copper(II) complexes were synthesized. This ligand yielded two mononuclear complexes of composition [Cu(HL)Cl2] (1) and [Cu(HL)(H2O)2](ClO4)2 (2) which have been characterized by X–ray crystallography (complex 1 only), UV–Vis and EPR measurements. Complexes 1 and 2 show axial spectra typical of d9 (dx2-y2 as ground state) configuration. Electronic characteristics such as UV-Vis (in gas phase, DMSO, MeOH, and MeCN) of complex 1 and 2 were analyzed using the TD-DFT method , CPCM solvent model, and the results were compared to experimental UV-Vis spectra. The DFT (B3LYP) technique was used to compute all geometrical parameters using the 6-311G++(d,p) and LANL2DZ basis sets. The charge distribution in the molecule was shown via MEP surface analysis. Electronic transitions and frontier molecular orbitals (FMOs) have also been studied. The scaled vibrational frequencies at DFT, B3LYP/LANL2DZ appear to be within acceptable deviations of the experimentally reported values. The HOMO / LUMO energy measurements show that enough charge is transferred within the molecule. A thorough interpretation of the IR spectra of complex 1 was also reported more precisely.