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dc.contributor.authorBulatova, Margarita
dc.contributor.authorIvanov, Daniil M.
dc.contributor.authorRautiainen, J. Mikko
dc.contributor.authorKinzhalov, Mikhail A.
dc.contributor.authorTruong, Khai-Nghi
dc.contributor.authorLahtinen, Manu
dc.contributor.authorHaukka, Matti
dc.date.accessioned2021-09-17T09:15:14Z
dc.date.available2021-09-17T09:15:14Z
dc.date.issued2021
dc.identifier.citationBulatova, M., Ivanov, D. M., Rautiainen, J. M., Kinzhalov, M. A., Truong, K.-N., Lahtinen, M., & Haukka, M. (2021). Studies of Nature of Uncommon Bifurcated I–I···(I–M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals. <i>Inorganic Chemistry</i>, <i>60</i>(17), 13200-13211. <a href="https://doi.org/10.1021/acs.inorgchem.1c01591" target="_blank">https://doi.org/10.1021/acs.inorgchem.1c01591</a>
dc.identifier.otherCONVID_99244542
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/77829
dc.description.abstractTwo isostructural trans-[MI2(CNXyl)2]·I2 (M = Pd or Pt; CNXyl = 2,6-dimethylphenyl isocyanide) metallopolymeric cocrystals containing uncommon bifurcated iodine···(metal–iodide) contact were obtained. In addition to classical halogen bonding, single-crystal X-ray diffraction analysis revealed a rare type of metal-involved stabilizing contact in both cocrystals. The nature of the noncovalent contact was studied computationally (via DFT, electrostatic surface potential, electron localization function, quantum theory of atoms in molecules, and noncovalent interactions plot methods). Studies confirmed that the I···I halogen bond is the strongest noncovalent interaction in the systems, followed by weaker I···M interaction. The electrophilic and nucleophilic nature of atoms participating in I···M interaction was studied with ED/ESP minima analysis. In trans-[PtI2(CNXyl)2]·I2 cocrystal, Pt atoms act as weak nucleophiles in I···Pt interaction. In the case of trans-[PdI2(CNXyl)2]·I2 cocrystal, electrophilic/nucleophilic roles of Pd and I are not clear, and thus the quasimetallophilic nature of the I···Pd interaction was suggested.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofseriesInorganic Chemistry
dc.rightsCC BY 4.0
dc.titleStudies of Nature of Uncommon Bifurcated I–I···(I–M) Metal-Involving Noncovalent Interaction in Palladium(II) and Platinum(II) Isocyanide Cocrystals
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202109174904
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange13200-13211
dc.relation.issn0020-1669
dc.relation.numberinseries17
dc.relation.volume60
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 The Authors. Published by American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber295581
dc.subject.ysopalladium
dc.subject.ysoplatina
dc.subject.ysometallit
dc.subject.ysokompleksiyhdisteet
dc.subject.ysohalogeenit
dc.subject.ysokemialliset sidokset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p26929
jyx.subject.urihttp://www.yso.fi/onto/yso/p12535
jyx.subject.urihttp://www.yso.fi/onto/yso/p3097
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p4164
jyx.subject.urihttp://www.yso.fi/onto/yso/p10130
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/acs.inorgchem.1c01591
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationThis work was supported by the Academy of Finland (project no. 295581). Part of the theoretical investigations (ELF and QTAIM analysis, ED/ESP minima analysis) were supported by the Russian Science Foundation (project no. 19−73−10016 for D.M.I.).


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