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2009 | 7 | 3 | 402-409
Tytuł artykułu

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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EN
Abstrakty
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. [...]
Wydawca

Czasopismo
Rocznik
Tom
7
Numer
3
Strony
402-409
Opis fizyczny
Daty
wydano
2009-09-01
online
2009-06-21
Twórcy
  • Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey
  • Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey, kurtaran@balikesir.edu.tr
  • Department of Chemistry, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey
autor
  • Department of Physics, Faculty of Arts and Sciences, Balıkesir University, Cagis 10145, Balıkesir, Turkey
autor
  • Department of Chemistry, Faculty of Sciences, University of Ankara, 06100, Tandoğan, Ankara, Turkey
autor
  • Department of Chemistry, Faculty of Sciences, University of Ankara, 06100, Tandoğan, Ankara, Turkey
Bibliografia
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Typ dokumentu
Bibliografia
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Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-009-0027-x
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