Experimental and computational investigations of a cadmium(II) mononuclear complex with 2,6-Bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligands |
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| Authors: | Sinem Odaba??o?lu Raif Kurtaran Akin Azizoglu Hülya Kara Sevi Öz Orhan Atakol |
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| Institution: | (1) Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145 Balıkesir, Turkey;(2) Department of Physics, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145 Balıkesir, Turkey;(3) Department of Chemistry, Faculty of Sciences, University of Ankara, 06100 Tandoğan, Ankara, Turkey |
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| Abstract: | A new cadmium (II) complex, Cd(bdmpp)(SeCN)2(H2O)] (1) (where bdmpp = 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine), has been synthesized and characterized by elemental and spectral (IR, 1H-NMR and 13C-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) Å, and Z = 4. The geometry around the cadmium atom is distorted octahedral with a CdN3Se2O 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.  | |
| Keywords: | Pyrazolyl complexes Selenocyanate Octahedral geometry Cd(II) complexes Thermal analysis DFT ab-initio NMR analysis chirality |
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