Experimental and theoretical studies on the molecular structures and vibrational spectra of cyanide complexes with 1,2-dimethylimidazole: [M(dmi)2Ni(μ-CN)4] (M = Cu, Zn or Cd)

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dc.authoridKURKCUOGLU, GUNES SUHEYLA/0000-0003-3945-3085
dc.contributor.authorKurkcuoglu, Gunes Suheyla
dc.contributor.authorKavlak, Ilkan
dc.contributor.authorKinik, Biray
dc.contributor.authorSahin, Onur
dc.date.accessioned2025-03-23T19:39:35Z
dc.date.available2025-03-23T19:39:35Z
dc.date.issued2020
dc.departmentSinop Üniversitesi
dc.description.abstractA new Cu(II)/Ni(II) heterometallic cyanide-bridged complex of 1,2-dimethylimidazole (dmi), [Cu(dmi)(2)-Ni(mu-CN)(4)](n) was synthesized and its structure was characterized by FT-IR, Raman, single-crystal X-ray diffraction (SC-XRD) and thermal/elemental analysis techniques. In our previous study, we reported cyanide-bridged zinc(II) and cadmium(II) complexes with 1,2-dimethylimidazole (dmi), [M(dmi)(2)Ni(mu-CN)(4)](n) (M(II) = Zn or Cd), and determined their structures, experimentally. The crystallographic analyses reveal that the complexes have polymeric 2D networks. In the complexes, four cyanide groups of [Ni(CN)4](2-) coordinated to the adjacent M(II) ions and distorted octahedral geometries of the complexes are completed by two nitrogen atoms of trans dmi ligands. The structures of the complexes similar and linked via intermolecular hydrogen bonding, C-H center dot center dot center dot Ni interactions to give rise to 3D networks. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the complexes were examined by means of the density functional theory (DFT) method, the Becke-3-Lee-Yang-Parr (B3LYP) functional and the LANL2DZ basis set. Additionally, the optimized geometries were investigated with time depended density functional theory (TD-DFT) method and the LANL2DZ basis set on the singlet and triplet states in order to obtain electronic transitions. These results were provided the electronic behaviors during the excitations on the complexes and dmi. (C) 2019 Elsevier B.V. All rights reserved.
dc.description.sponsorshipEskisehir Osmangazi University, Scientific research Unit [201919018]
dc.description.sponsorshipThe authors are highly thankful to the Eskisehir Osmangazi University, Scientific research Unit (Grant No: 201919018). The authors acknowledge Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer.
dc.identifier.doi10.1016/j.molstruc.2019.126892
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85071437417
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2019.126892
dc.identifier.urihttps://hdl.handle.net/11486/6369
dc.identifier.volume1199
dc.identifier.wosWOS:000492858500045
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subject1,2-Dimethylimidazole
dc.subjectCyanide complex
dc.subjectHeteronuclear polymeric complex
dc.subjectStructural and vibrational analysis
dc.subjectDFT
dc.subjectB3LYP
dc.subjectLANL2DZ
dc.titleExperimental and theoretical studies on the molecular structures and vibrational spectra of cyanide complexes with 1,2-dimethylimidazole: [M(dmi)2Ni(μ-CN)4] (M = Cu, Zn or Cd)
dc.typeArticle

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