Synthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2 (4-aminopyridine)2]n

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dc.authoridKARTAL, Zeki/0000-0001-9739-0858
dc.contributor.authorKartal, Zeki
dc.contributor.authorSahin, Onur
dc.date.accessioned2025-03-23T19:39:23Z
dc.date.available2025-03-23T19:39:23Z
dc.date.issued2021
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the crystal of the new [CdCl2 (4-aminopyridine)(2)](n) metal compound based on 4-aminopyridine (4AP) and cadmium(II) chloride (CdCl2) was synthesized and some of its spectroscopic and structural properties were investigated. This compound has been experimentally characterized using FT-IR spectroscopy, elemental, thermal analysis, and single crystal X-ray diffraction (SC-XRD) techniques. In addition, molecular modeling of this compound was performed using Density Functional Theory (DFT) B3LYP, LanL2Dz base sets. Some chemical properties of the metal compound were calculated from the resulting HOMO and LUMO values and natural bond orbital (NBO) analysis. General information about the structural and chemical properties of metal compound has been obtained by considering the changes in the characteristic values of 4AP and CdCl2 molecules. According to the crystallographic data, the [CdCl2(4AP)(2)](n) compound has an orthorhombic crystal system and the Fdd2 space group. It has been observed that the crystal structure of the obtained compound consists of N-H center dot center dot center dot Cl and N-H center dot center dot center dot N hydrogen bonds between 4AP and CdCl2 molecules. The thermal behavior of this compound was obtained by examining the temperature dependent change of its mass in nitrogen gas environment. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorship[2017/25]
dc.description.sponsorshipThe authors wishes to thank in particular Kutahya Dumlupnar University, Turkiye, for the technical [Department of Physics and Chemistry; Advanced Technologies Center (ILTEM) ] and financial support with the project number 2017/25. The authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkiye, for the use of the Bruker D8 QUEST diffractometer.
dc.identifier.doi10.1016/j.molstruc.2021.130720
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85108203060
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2021.130720
dc.identifier.urihttps://hdl.handle.net/11486/6341
dc.identifier.volume1243
dc.identifier.wosWOS:000687883200011
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.subject4-Aminopyridine
dc.subjectCdCl2
dc.subjectVibration spectra
dc.subjectSC-XRD analysis
dc.subjectDFT
dc.titleSynthesis, X-ray crystallography characterization, and DFT theoretical studies of a new metal compound [CdCl2 (4-aminopyridine)2]n
dc.typeArticle

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