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dc.contributor.authorIvanov, Daniil M.
dc.contributor.authorKinzhalov, Mikhail A.
dc.contributor.authorNovikov, Alexander S.
dc.contributor.authorAnanyev, Ivan V.
dc.contributor.authorRomanova, Anna A.
dc.contributor.authorBoyarskiy, Vadim P.
dc.contributor.authorHaukka, Matti
dc.contributor.authorKukushkin, Vadim Yu.
dc.date.accessioned2017-03-17T07:25:12Z
dc.date.available2018-01-18T22:45:10Z
dc.date.issued2017
dc.identifier.citationIvanov, D. M., Kinzhalov, M. A., Novikov, A. S., Ananyev, I. V., Romanova, A. A., Boyarskiy, V. P., . . . , & Kukushkin, V. Y. (2017). The H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes. <em>Crystal Growth and Design</em>, 17 (3), 1353-1362. <a href="https://doi.org/10.1021/acs.cgd.6b01754">doi:10.1021/acs.cgd.6b01754</a>
dc.identifier.otherTUTKAID_72711
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/53296
dc.description.abstractThe dihalomethane–halide H2C(X)–X···X– (X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)═NHC6H2Me2NH2}]X•CH2X2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed by Bader’s QTAIM analysis (M06/DZP-DKH level of theory) confirmed the H2C(X)–X···X– halogen bond in both the solid-state and gas-phase optimized geometries. The estimated bonding energy in H2C(X)–X···X– is in the 1.9–2.8 kcal/mol range.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesCrystal Growth and Design
dc.subject.otherhalogen bonding
dc.subject.otherdihalomethanes
dc.titleThe H2C(X)–X•••X– (X = Cl, Br) Halogen Bonding of Dihalomethanes
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201703011547
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-03-01T07:15:04Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange1353-1362
dc.relation.issn1528-7483
dc.relation.volume17
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 American Chemical Society. 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.relation.doi10.1021/acs.cgd.6b01754


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