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dc.contributor.authorOdabaşıoğlu, Sinem
dc.contributor.authorKurtaran, Raif
dc.contributor.authorAzizoğlu, Akın
dc.contributor.authorKara, Hülya
dc.contributor.authorÖz, Sevi
dc.contributor.authorAtakol, Orhan
dc.date.accessioned2019-10-16T10:42:46Z
dc.date.available2019-10-16T10:42:46Z
dc.date.issued2009en_US
dc.identifier.issn1895-1066
dc.identifier.urihttps://doi.org/ 10.2478/s11532-009-0027-x
dc.identifier.urihttps://hdl.handle.net/20.500.12462/6883
dc.descriptionKara, Hülya (Balikesir Author)en_US
dc.description.abstractA new cadmium (II) complex, [Cd(bdmpp)(SeCN)(2) (H(2)O)] (1) (where bdmpp = 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine), has been synthesized and characterized by elemental and spectral (IR, (1)H-NMR and (13)C-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) angstrom, and Z = 4. The geometry around the cadmium atom is distorted octahedral with a CdN(3)Se(2)O 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.en_US
dc.language.isoengen_US
dc.publisherVersitaen_US
dc.relation.isversionof10.2478/s11532-009-0027-xen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectPyrazolyl Complexesen_US
dc.subjectSelenocyanateen_US
dc.subjectOctahedral Geometry Cd(II) Complexesen_US
dc.subjectThermal Analysisen_US
dc.subjectDFTen_US
dc.subjectAb-Initioen_US
dc.subjectNMR Analysisen_US
dc.subjectChiralityen_US
dc.titleExperimental and computational investigations of a cadmium(ıı) mononuclear complex with 2,6-bis(3,5-dimethyl-n-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligandsen_US
dc.typearticleen_US
dc.relation.journalCentral Europan Journal of Chemistryen_US
dc.contributor.departmentFen Edebiyat Fakültesien_US
dc.contributor.authorID0000-0002-5098-1842en_US
dc.identifier.volume7en_US
dc.identifier.issue3en_US
dc.identifier.startpage402en_US
dc.identifier.endpage409en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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