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

Odabasioglu S., Kurtaran R., Azizoglu A., Kara H., Oz S., ATAKOL O.

CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, vol.7, no.3, pp.402-409, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 7 Issue: 3
  • Publication Date: 2009
  • Doi Number: 10.2478/s11532-009-0027-x
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.402-409
  • Keywords: Pyrazolyl complexes, Selenocyanate, Octahedral geometry Cd(II) complexes, Thermal analysis, DFT, ab-initio, NMR analysis, chirality, CRYSTAL-STRUCTURE, MAGNETIC-PROPERTIES, SUBSTITUTION, THIOCYANATE, COMPOUND, BEHAVIOR, SPECTRA, AZIDO, END
  • Akdeniz University Affiliated: No


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, H-1-NMR and C-13-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 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.