dc.contributor.author | Odabaşıoğlu, Sinem | |
dc.contributor.author | Kurtaran, Raif | |
dc.contributor.author | Azizoğlu, Akın | |
dc.contributor.author | Kara, Hülya | |
dc.contributor.author | Öz, Sevi | |
dc.contributor.author | Atakol, Orhan | |
dc.date.accessioned | 2019-10-16T10:42:46Z | |
dc.date.available | 2019-10-16T10:42:46Z | |
dc.date.issued | 2009 | en_US |
dc.identifier.issn | 1895-1066 | |
dc.identifier.uri | https://doi.org/ 10.2478/s11532-009-0027-x | |
dc.identifier.uri | https://hdl.handle.net/20.500.12462/6883 | |
dc.description | Kara, Hülya (Balikesir Author) | en_US |
dc.description.abstract | A 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.iso | eng | en_US |
dc.publisher | Versita | en_US |
dc.relation.isversionof | 10.2478/s11532-009-0027-x | en_US |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Pyrazolyl Complexes | en_US |
dc.subject | Selenocyanate | en_US |
dc.subject | Octahedral Geometry Cd(II) Complexes | en_US |
dc.subject | Thermal Analysis | en_US |
dc.subject | DFT | en_US |
dc.subject | Ab-Initio | en_US |
dc.subject | NMR Analysis | en_US |
dc.subject | Chirality | en_US |
dc.title | Experimental and computational investigations of a cadmium(ıı) mononuclear complex with 2,6-bis(3,5-dimethyl-n-pyrazolyl)pyridine (bdmpp) and selenocyanate as ligands | en_US |
dc.type | article | en_US |
dc.relation.journal | Central Europan Journal of Chemistry | en_US |
dc.contributor.department | Fen Edebiyat Fakültesi | en_US |
dc.contributor.authorID | 0000-0002-5098-1842 | en_US |
dc.identifier.volume | 7 | en_US |
dc.identifier.issue | 3 | en_US |
dc.identifier.startpage | 402 | en_US |
dc.identifier.endpage | 409 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |