Näytä suppeat kuvailutiedot

dc.contributor.authorPortalone, Gustavo
dc.contributor.authorMoilanen, Jani
dc.contributor.authorTuononen, Heikki
dc.contributor.authorRissanen, Kari
dc.date.accessioned2016-05-13T06:55:51Z
dc.date.available2017-03-28T21:45:08Z
dc.date.issued2016
dc.identifier.citationPortalone, G., Moilanen, J., Tuononen, H., & Rissanen, K. (2016). Role of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals : A Combined Experimental and Computational Study. <i>Crystal Growth and Design</i>, <i>16</i>(5), 2631-2639. <a href="https://doi.org/10.1021/acs.cgd.5b01727" target="_blank">https://doi.org/10.1021/acs.cgd.5b01727</a>
dc.identifier.otherCONVID_25656128
dc.identifier.otherTUTKAID_69766
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/49767
dc.description.abstractSeven single crystals containing either N,N-dimethyluracil (DMHU) or one of its 5-halogenated derivatives (DMXU; X = F, Cl, Br, I) were prepared using N,N-dimethylformamide as the crystallization solvent. Single crystal X-ray diffraction and quantum chemical calculations carried out at the spin component scaled local MP2 level of theory were then used to study the intramolecular halogen and nonconventional hydrogen bonds present in the structures. The results were compared to and contrasted with the previously reported data for uracil and its halogenated derivatives. In particular, the intermolecular interactions in DMIU were compared to the halogen and hydrogen bonds in 5-iodouracil that, in contrast to DMHU and its derivatives, displays conventional hydrogen bonds involving its strong N–H donor sites. The crystallographic and computational analyses showed that, while nonconventional hydrogen bonds are present in both DMHU and DMXU, halogen bonds could only be identified in DMBrU and DMIU, in which case they play an important role in directing the resulting crystal structures.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesCrystal Growth and Design
dc.subject.otherhalogeenisidokset
dc.subject.otheryhteiskiteet
dc.subject.otherhalogen bonds
dc.subject.othercocrystals
dc.titleRole of Weak Hydrogen Bonds and Halogen Bonds in 5-Halo-1,3-dimethyluracils and Their Cocrystals : A Combined Experimental and Computational Study
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201605132533
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineOrgaaninen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineOrganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2016-05-13T06:15:07Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange2631-2639
dc.relation.issn1528-7483
dc.relation.numberinseries5
dc.relation.volume16
dc.type.versionacceptedVersion
dc.rights.copyright© 2016 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.subject.ysovetysidokset
dc.subject.ysokemia
jyx.subject.urihttp://www.yso.fi/onto/yso/p38131
jyx.subject.urihttp://www.yso.fi/onto/yso/p1801
dc.relation.doi10.1021/acs.cgd.5b01727
dc.type.okmA1


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