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dc.contributor.authorTuononen, Heikki
dc.contributor.authorSuontamo, Reijo
dc.contributor.authorValkonen, Jussi
dc.contributor.authorLaitinen, Risto
dc.contributor.authorChivers, Tristram
dc.date.accessioned2015-11-17T12:57:03Z
dc.date.available2015-11-17T12:57:03Z
dc.date.issued2003
dc.identifier.citationTuononen, H., Suontamo, R., Valkonen, J., Laitinen, R., & Chivers, T. (2003). Conformations and Energetics of Sulfur and Selenium Diimides. <i>Inorganic Chemistry</i>, <i>42</i>(7), 2447-2454. <a href="https://doi.org/10.1021/ic026247+" target="_blank">https://doi.org/10.1021/ic026247+</a>
dc.identifier.otherCONVID_29113969
dc.identifier.otherTUTKAID_8738
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/47708
dc.description.abstractThe geometries and energetics of different conformations of sulfur and selenium diimides E(NR)2 (E = S, Se; R = H, Me, tBu, C6H3Me2-2,6, SiMe3) have been studied by using various ab initio and DFT molecular orbital techniques. The syn,syn conformation is found to be most stable for parent E(NH)2 but in general the preferred molecular conformation for substituted chalcogen diimides is syn,anti. In the case of E(NH)2 the present calculations further confirm that syn,syn and syn,anti conformations lie energetically close to each other. From the three different theoretical methods used, B3PW91/6-31G* proved to be the most suitable method for predicting the geometries of chalcogen diimides. The optimized geometrical parameters are in a good agreement with all available experimental data. While qualitative energy ordering of the different conformations is independent of the level of theory, the quantitative energy differences are dependent on the method used. The performance and reliability of higher-level ab initio calculations and DFT methods using large basis sets were tested and compared with experimental information where available. All of the higher-level ab inito methods give very similar results but the use of large basis sets with the B3PW91 method does not increase the reliability of the results. The combination of CCSD(T)/cc-pVDZ with the B3PW91/6-31G* optimized geometries is found to be the method of choice to study energetic properties of chalcogen diimides.
dc.language.isoeng
dc.publisherACS
dc.relation.ispartofseriesInorganic Chemistry
dc.subject.otherkalkogeeni(IV) di-imidit
dc.subject.otherchalcogen(IV) diimides
dc.titleConformations and Energetics of Sulfur and Selenium Diimides
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201511163671
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2015-11-16T13:15:15Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange2447-2454
dc.relation.issn0020-1669
dc.relation.numberinseries7
dc.relation.volume42
dc.type.versionacceptedVersion
dc.rights.copyright© 2003 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.relation.doi10.1021/ic026247+


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