Home – Home – Jornals – Journal of Structural Chemistry 2015 number 2

In this work, the N,N'-dipyridoxyl(1,2-diaminocyclohexane) [=H₂L] Schiff-base ligand and its square complex [Cu(L)] are newly synthesized and characterized by IR, mass spectroscopy, ¹H NMR, and elemental analysis. The ful optimization of geometries, the ¹H NMR chemical shifts (for the H₂L) and their vibrational frequencies are calculated using the density functional theory (DFT) method. The optimized geometry of the ligand is not planar, but each of two pyridine rings and the cyclohexane moiety are in the separate planes. The tetradentate-dianionic L^2– ligand occupies the four coordination positions of the square comlex in the N, N, O^–, O^– manner.