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

A comparison of crystallography and some spectral parameters with optimized DFT data in its hybrid form B3LYP is used to assign the structures of three copper complexes: [Cu(THEEN)(H2O)](PIC)2 (1), [Cu(THPEN)] (PIC)2 C3H8O (2) and [Cu(TEAH3)(PIC)] (PIC)⋅(H2O) (3). Optimized structures are in excellent qualitative agreement with crystal data and spectroscopic data.