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dc.contributor.authorCukras, Janusz
dc.contributor.authorSkóra, Grzegorz
dc.contributor.authorJankowska, Joanna
dc.contributor.authorLundell, Jan
dc.date.accessioned2018-09-26T11:52:03Z
dc.date.available2018-09-26T11:52:03Z
dc.date.issued2018
dc.identifier.citationCukras, J., Skóra, G., Jankowska, J., & Lundell, J. (2018). Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes. <i>Inorganics</i>, <i>6</i>(3), Article 100. <a href="https://doi.org/10.3390/inorganics6030100" target="_blank">https://doi.org/10.3390/inorganics6030100</a>
dc.identifier.otherCONVID_28276274
dc.identifier.otherTUTKAID_78916
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/59690
dc.description.abstractAb initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it should be possible to detect and distinguish the complexes experimentally. The structures where H2O or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT analysis shows significant differences between the complexes with H2O and H2S indicating much larger dispersion and exchange contributions in the complexes with H2S.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherMDPI
dc.relation.ispartofseriesInorganics
dc.rightsCC BY 4.0
dc.subject.otherAb initio
dc.subject.otherSAPT
dc.subject.othercomplex
dc.subject.othernoble gas
dc.subject.othernon-covalent
dc.subject.otherhydrogen bond
dc.titleComputational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201809244217
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineKemiafi
dc.contributor.oppiaineChemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2018-09-24T06:15:15Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn2304-6740
dc.relation.numberinseries3
dc.relation.volume6
dc.type.versionpublishedVersion
dc.rights.copyright© 2018 The Authors
dc.rights.accesslevelopenAccessfi
dc.subject.ysokompleksiyhdisteet
dc.subject.ysovuorovaikutus
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p30190
jyx.subject.urihttp://www.yso.fi/onto/yso/p10591
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.3390/inorganics6030100
dc.type.okmA1


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