title: DFT studies of structural and some spectral parameters of copper(II) complexes with N,N,N',N″-tetrakis (2-hydroxyethyl/propyl) ethylenediamine and tris(2-hydroxyethyl)amine.
abstract: The structures and some spectral parameters of three copper(II) complexes; [Cu(THEEN)(H2O)](PIC)2 (1), [Cu(THPEN)] (PIC)2 C3H8O (2) and [Cu(TEAH3)(PIC)] (PIC)⋅(H2O) (3), previously synthesized and characterized by X-ray diffraction, are here computationally studied by using density functional theory (DFT) in its hybrid form B3LYP. In these complexes, THEEN is N,N,N',N″-tetrakis(2-hydroxyethyl) ethylenediamine and THPEN is N,N,N',N″-tetrakis(2-hydroxypropyl) ethylenediamine, tetrapodal ligands and TEAH3 is tris(2-hydroxyethyl)amine, a tripodal ligand. The primary coordination sphere of copper(II) ion in complexes (1), (2) and (3) are optimized, structural parameters are calculated, vibrational bands are assigned and energy gaps of frontier orbital (HOMO-LUMO) have been calculated with B3LYP/6-31G/LANL2DZ level of theory using DMSO as solvent. The calculated geometric and spectral results reproduced the experimental data with well agreement. Theoretical calculated molecular orbitals (HOMO-LUMO) and their energies have been calculated that suggest charge transfer occurs within the complexes.
authors.affiliation: Department of Chemistry, Dr. B.R. Ambedkar National Institute of Technology, Jalandhar 144 011, Punjab, India.
authors.forename: Rakesh
authors.initials: R
authors.lastname: Kumar
authors.forename: Sangeeta
authors.initials: S
authors.lastname: Obrai
authors.forename: Joyee
authors.initials: J
authors.lastname: Mitra
authors.forename: Aparna
authors.initials: A
authors.lastname: Sharma
mesh_terms: D000588:Amines / Q000737:chemistry*; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry*; D003959:Diamines / Q000737:chemistry*; D005021:Ethylamines / Q000737:chemistry*; D005030:Ethylenes / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D054159:Torsion, Mechanical
chemical_list: D000588:Amines; D056831:Coordination Complexes; D003959:Diamines; D005021:Ethylamines; D005030:Ethylenes; C586807:N,N,N',N''-tetrakis(2-hydroxyethylpropyl)ethylenediamine; C587200:tris(2-hydroxyethyl)amine; D003300:Copper
keywords: Copper(II) complexes; DFT; Structural parameters; Tetrapodal; Tripodal ligands