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dc.contributor.authorSlyvka, Yu.
dc.contributor.authorGoreshnik, E.
dc.contributor.authorVeryasov, G.
dc.contributor.authorMorozov, Dmitry
dc.contributor.authorLuk'yanov, M.
dc.contributor.authorMys'kiv, M.
dc.date.accessioned2017-08-09T07:35:23Z
dc.date.available2019-06-02T21:35:39Z
dc.date.issued2017
dc.identifier.citationSlyvka, Y., Goreshnik, E., Veryasov, G., Morozov, D., Luk'yanov, M., & Mys'kiv, M. (2017). The First Copper(I)-Olefin Complexes Bearing a 1,3,4-Oxadiazole Core : Alternating-Current Electrochemical Crystallization, X-ray Experiment and DFT Study. <i>Polyhedron</i>, <i>133</i>, 319-326. <a href="https://doi.org/10.1016/j.poly.2017.05.052" target="_blank">https://doi.org/10.1016/j.poly.2017.05.052</a>
dc.identifier.otherCONVID_27033529
dc.identifier.otherTUTKAID_73946
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/55046
dc.description.abstractBy means of alternating-current electrochemical technique, four new π-complexes, namely [Cu2(C11H10N2OS)2Br1.91Cl0.09] (1), [Cu(C11H10N2OS)NO3] (2), [Cu2(C11H10N2OS)2(H2O)2](BF4)2 (3) and [Cu2(C11H10N2OS)2(H2O)2](ClO4)2 (4), were obtained using copper(II) salts and the 2-(allylthio)-5-phenyl-1,3,4-oxadiazole (C11H10N2OS) ligand. The metal and halogen centers in 1 form Cu2X2 dimers; the N-atom from the oxadiazole ring and the Cdouble bond; length as m-dashC bond of the allyl group from the same ligand complete the copper coordination environment, giving [Cu(C11H10N2OS)X]2 isolated fragments. The ligand plays the same chelating role in 2, whereas the O (NO3) atom occupies the third position in the copper atom’s equatorial plane. Two more elongated Cu–O(NO3) contacts associate the Cu(C11H10N2OS)NO3 fragments into 1D chains. The geometries of the [Cu(C11H10N2OS)]22+ cationic units in 3 and 4 are affected by the position of two water molecules in the coordination spheres of the copper atoms with respect to the plane containing the oxadiazole rings and the copper atoms. The molecular structures and Raman spectra of the compounds were computed using the DFT/B3LYP/cc-pVDZ level of theory. The results are compared with the experimental data obtained and used for vibrational band assignment.
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesPolyhedron
dc.subject.othercopper(I)
dc.subject.otherolefin
dc.subject.otherpi-complex
dc.subject.other1,3,4-oxadiazole derivatives
dc.subject.othercrystal structure
dc.subject.otherac-electrochemical technique
dc.subject.otherDFT
dc.subject.otherraman spectroscopy
dc.titleThe First Copper(I)-Olefin Complexes Bearing a 1,3,4-Oxadiazole Core : Alternating-Current Electrochemical Crystallization, X-ray Experiment and DFT Study
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201707203343
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-07-20T12:15:33Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange319-326
dc.relation.issn0277-5387
dc.relation.numberinseries0
dc.relation.volume133
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 Elsevier Ltd. This is a final draft version of an article whose final and definitive form has been published by Elsevier. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.subject.ysokompleksiyhdisteet
dc.subject.ysokupari
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p19074
dc.relation.doi10.1016/j.poly.2017.05.052


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