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Open Chemistry

formerly Central European Journal of Chemistry


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Volume 7, Issue 3

Issues

Volume 13 (2015)

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

Sinem Odabaşıoğlu / Raif Kurtaran / Akin Azizoglu / Hülya Kara / Sevi Öz / Orhan Atakol
Published Online: 2009-06-21 | DOI: https://doi.org/10.2478/s11532-009-0027-x

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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About the article

Published Online: 2009-06-21

Published in Print: 2009-09-01


Citation Information: Open Chemistry, Volume 7, Issue 3, Pages 402–409, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-009-0027-x.

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© 2009 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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