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

• Authors: Sinem Odabaşıoğlu , Raif Kurtaran , Akin Azizoglu , Hülya Kara , Sevi Öz , Orhan Atakol
• Languages of publication: EN

Abstracts

EN

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

EN

Pyrazolyl complexes; Selenocyanate; Octahedral geometry Cd(II) complexes; Thermal analysis; DFT, ab-initio; NMR analysis, chirality

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2009
• Volume: 7
• Issue: 3
• Pages: 402-409

Dates

published

1 - 9 - 2009

online

21 - 6 - 2009

Contributors

author

Sinem Odabaşıoğlu

• Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey

author

Raif Kurtaran

• Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey

author

Akin Azizoglu

• Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey

author

Hülya Kara

• Department of Physics, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey

author

Sevi Öz

• Department of Chemistry, Faculty of Sciences, University of Ankara, 06100, Tandoğan, Ankara, Turkey

author

Orhan Atakol

• Department of Chemistry, Faculty of Sciences, University of Ankara, 06100, Tandoğan, Ankara, Turkey

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Identifiers

DOI

10.2478/s11532-009-0027-x