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dc.contributor.authorHirva, Pipsa
dc.contributor.authorJääskeläinen, Sirpa
dc.contributor.authorGayfullina, Rezeda
dc.contributor.authorKorhonen, Henna
dc.contributor.authorKoshevoy, Igor O.
dc.date.accessioned2022-04-27T12:57:17Z
dc.date.available2022-04-27T12:57:17Z
dc.date.issued2022
dc.identifier.citationHirva, P., Jääskeläinen, S., Gayfullina, R., Korhonen, H., & Koshevoy, I. O. (2022). Solvent directs the dimensionality of Cu-dicyanoimidazoles. <i>Solid State Sciences</i>, <i>128</i>, Article 106885. <a href="https://doi.org/10.1016/j.solidstatesciences.2022.106885" target="_blank">https://doi.org/10.1016/j.solidstatesciences.2022.106885</a>
dc.identifier.otherCONVID_118915923
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/80765
dc.description.abstractIn this paper, we report one-pot reactions of the same reactants 4,5-dicyanoimidazole and CuI in different solvents. In pure MeCN, the reaction resulted in previously reported MOF structure [Cu(4,5-dicyanoimidazole)]n.(MeCN)0.5n (1). On the other hand, when MeCN/MeOH solvent mixture was used, a new coordination polymer [Cu(4,5-dicyanoimidazole)(MeCN)(CuI)]n (2) was formed. The crystallization yielded very different structures as determined by X-ray crystallography. In 1, the solvent molecule acetonitrile occupies the MOF pores via weak interactions, but in 2 it is coordinated to the metal center. Computational DFT calculations and topological charge density analysis were utilized to explore the different crystal structures with the focus on the role of the methanol solvent.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofseriesSolid State Sciences
dc.rightsCC BY 4.0
dc.subject.otherCopper complex
dc.subject.otherImidazole
dc.subject.otherCyano
dc.subject.otherSolvent effect
dc.subject.otherDFT
dc.subject.otherQTAIM
dc.titleSolvent directs the dimensionality of Cu-dicyanoimidazoles
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202204272436
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineInorganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn1293-2558
dc.relation.volume128
dc.type.versionpublishedVersion
dc.rights.copyright© 2022 the Authors
dc.rights.accesslevelopenAccessfi
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysokupari
dc.subject.ysoliuottimet
dc.subject.ysokompleksiyhdisteet
dc.subject.ysokristallisaatio
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p19074
jyx.subject.urihttp://www.yso.fi/onto/yso/p20402
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p3087
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1016/j.solidstatesciences.2022.106885
jyx.fundinginformationWe acknowledge grants of computer capacity from the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533).
dc.type.okmA1


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