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

Odabaşioǧlu S., Kurtaran R., Azizoglu A., Kara H., Öz S., ATAKOL O.

Central European Journal of Chemistry, cilt.7, sa.3, ss.402-409, 2009 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 7 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.2478/s11532-009-0027-x
  • Dergi Adı: Central European Journal of Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.402-409
  • Anahtar Kelimeler: DFT, ab-initio, NMR analysis, chirality, Octahedral geometry Cd(II) complexes, Pyrazolyl complexes, Selenocyanate, Thermal analysis
  • Ankara Üniversitesi Adresli: Evet

Özet

A new cadmium (II) complex, [Cd(bdmpp)(SeCN)2(H2 O)] (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. © Versita Warsaw and Springer-Verlag Berlin Heidelberg 2009.