Experimental and computational investigations of a cadmium(ıı) mononuclear complex with 2,6-bis(3,5-dimethyl-n-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligands

Abstract

A new cadmium (II) complex, [Cd(bdmpp)(SeCN)(2) (H(2)O)] (1) (where bdmpp = 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine), has been synthesized and characterized by elemental and spectral (IR, (1)H-NMR and (13)C-NMR, UV-Vis) analyses, differential scanning calorimetry, and single crystal X-ray diffraction studies. X-ray analysis showed that the structure was crystallized in the monoclinic space group Cc with a = 9.031(2), b = 13.884(3), c = 16.910(3) angstrom, and Z = 4. The geometry around the cadmium atom is distorted octahedral with a CdN(3)Se(2)O setup. The N atoms of the SeCN are engaged in two strong intermolecular H-bonding interactions forming a 3D supramolecular polymeric network. The geometry and vibrational frequencies of complex 1 computed with the DFT methods (BLYP B3LYP B3PW91, MPW1PW91) are in better agreement with experiment than those obtained with the ab-initio method except for the bond angles. The molecular orbital diagram has been also calculated and visualized at the B3LYP/LanL2DZ level of theory.