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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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Central European Journal of Chemistry

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.

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Authors and Affiliations

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

    Sinem Odabaşıoğlu, Raif Kurtaran & Akin Azizoglu

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

    Hülya Kara

  3. Department of Chemistry, Faculty of Sciences, University of Ankara, 06100, Tandoğan, Ankara, Turkey

    Sevi Öz & Orhan Atakol

Authors
  1. Sinem Odabaşıoğlu
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  2. Raif Kurtaran
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  3. Akin Azizoglu
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  4. Hülya Kara
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  5. Sevi Öz
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  6. Orhan Atakol
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Correspondence to Raif Kurtaran.

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Odabaşıoğlu, S., Kurtaran, R., Azizoglu, A. et al. 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. cent.eur.j.chem. 7, 402–409 (2009). https://doi.org/10.2478/s11532-009-0027-x

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  • DOI: https://doi.org/10.2478/s11532-009-0027-x

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