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dc.contributor.authorVuori, Hannu T.
dc.contributor.authorRautiainen, J. Mikko
dc.contributor.authorKolehmainen, Erkki T.
dc.contributor.authorTuononen, Heikki M.
dc.date.accessioned2022-10-25T06:04:51Z
dc.date.available2022-10-25T06:04:51Z
dc.date.issued2022
dc.identifier.citationVuori, H. T., Rautiainen, J. M., Kolehmainen, E. T., & Tuononen, H. M. (2022). Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties. <i>Dalton Transactions</i>, <i>51</i>(41), 15816-15829. <a href="https://doi.org/10.1039/D2DT02659G" target="_blank">https://doi.org/10.1039/D2DT02659G</a>
dc.identifier.otherCONVID_159276571
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/83665
dc.description.abstractHigh-level computational data for standard gas phase enthalpies of formation, entropies, and heat capacities are reported for 116 compounds of boron. A comparison of the results with extant experimental and computational benchmark values reveals important trends and clear outliers. Recommendations are made to revise some of the key quantities, such as the enthalpies of formation of orthoboric acid, trimethylthioborate, and triphenylborane, the last of which is found to be considerably in error. The uncertainties associated with the experimental values are found to exceed those of high-level calculations by a clear margin, prompting the redetermination of Benson group additivity contributions for boron-based groups on purely computational grounds. The applicability of the established group contribution values is demonstrated by estimating thermochemical data for large organoboron compounds that cannot be treated with high-level quantum chemical methods and comparing the results with existing experimental and computational values.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.ispartofseriesDalton Transactions
dc.rightsCC BY 3.0
dc.titleComputational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties
dc.typeresearch article
dc.identifier.urnURN:NBN:fi:jyu-202210254975
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineOrgaaninen kemiafi
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineInorganic Chemistryen
dc.contributor.oppiaineOrganic Chemistryen
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange15816-15829
dc.relation.issn1477-9226
dc.relation.numberinseries41
dc.relation.volume51
dc.type.versionpublishedVersion
dc.rights.copyright© Authors, 2022
dc.rights.accesslevelopenAccessfi
dc.type.publicationarticle
dc.relation.grantnumber324680
dc.subject.ysoboori
dc.subject.ysolämpökemia
dc.subject.ysoorgaaniset yhdisteet
dc.subject.ysolaskennallinen kemia
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p7591
jyx.subject.urihttp://www.yso.fi/onto/yso/p18857
jyx.subject.urihttp://www.yso.fi/onto/yso/p3841
jyx.subject.urihttp://www.yso.fi/onto/yso/p23053
dc.rights.urlhttps://creativecommons.org/licenses/by/3.0/
dc.relation.doi10.1039/D2DT02659G
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundinginformationThe Academy of Finland (grant number 324680) and the University of Jyväskylä are gratefully acknowledged for financial support.
dc.type.okmA1


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