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dc.contributor.authorGayfullina, Rezeda
dc.contributor.authorJääskeläinen, Sirpa
dc.contributor.authorKoshevoy, Igor O.
dc.contributor.authorHirva, Pipsa
dc.date.accessioned2019-10-07T12:27:32Z
dc.date.available2019-10-07T12:27:32Z
dc.date.issued2019
dc.identifier.citationGayfullina, R., Jääskeläinen, S., Koshevoy, I. O., & Hirva, P. (2019). Activation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis. <i>Inorganics</i>, <i>7</i>(7), Article 87. <a href="https://doi.org/10.3390/inorganics7070087" target="_blank">https://doi.org/10.3390/inorganics7070087</a>
dc.identifier.otherCONVID_32119016
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/65767
dc.description.abstractReactions of 4,5-dicyano-1-methylimidazole with CuX2 (X = Cl, Br) in alcohol solvents (ethanol and methanol) resulted in the formation of Cu(II) carboximidate complexes [CuCl2(5- cyano-4-C(OEt)N-1-methylimidazole)(EtOH)] (1), [Cu2(µ-Cl)2Cl2(5-cyano-4-C(OMe)N-1-methylimidazole)2] (2), [Cu2(µ-Br)2Br2(5-cyano-4-C(OMe)N-1-methylimidazole)2] (3), and [Cu2(µ-Br)2Br2(5-cyano-4-C(OEt)N-1-methylimidazole)2] (4). The structures were determined by the X-ray crystallographic method, and further spectroscopic and computational methods were employed to explain the structural features. The solvent contributed to the alcoholysis reaction of the cyano group, as the result of which the ligand coordinated to the metal center in bidentate mode forming a five-membered chelating ring. In 1, the solvent also acts as an additional ligand, which coordinates to the metal center of a monomeric complex. In compounds 2–4, two halogen ligands link the metal atoms forming dihalo-bridged copper dimers. The infrared absorption characteristics were verified by simulation of the infrared spectra at the density functional theory level. In addition, the electronic absorption characteristics were explained by simulation of the UV–Vis spectra using the TD-DFT method. Molecular modelling at the DFT level was performed to study the effects of halogen type and steric hindrance of the alkoxy groups in forming the copper(II) complexes.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherMDPI AG
dc.relation.ispartofseriesInorganics
dc.rightsCC BY 4.0
dc.subject.otherepäorgaaninen kemia
dc.subject.othercopper complex
dc.subject.otherimidazole
dc.subject.othercyano
dc.subject.otheralcoholysis
dc.subject.otherstructural analysis
dc.subject.otherDFT
dc.subject.otherQTAIM (Quantum Theory of Atoms in Molecules)
dc.titleActivation of the Cyano Group at Imidazole via Copper Stimulated Alcoholysis
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201910074349
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn2304-6740
dc.relation.numberinseries7
dc.relation.volume7
dc.type.versionpublishedVersion
dc.rights.copyright© 2019 by the authors
dc.rights.accesslevelopenAccessfi
dc.format.contentfulltext
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/inorganics7070087
jyx.fundinginformationThis research received no external funding.
dc.type.okmA1


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