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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.accessioned2022-03-17T10:53:02Z
dc.date.available2022-03-17T10:53:02Z
dc.date.issued2022
dc.identifier.citationVuori, H. T., Rautiainen, J. M., Kolehmainen, E. T., & Tuononen, H. M. (2022). High-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches. <i>Journal of Physical Chemistry Part A</i>, <i>126</i>(10), 1729-1742. <a href="https://doi.org/10.1021/acs.jpca.1c09980" target="_blank">https://doi.org/10.1021/acs.jpca.1c09980</a>
dc.identifier.otherCONVID_104528874
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/80227
dc.description.abstractA high-level composite quantum chemical method, W1X-1, is used herein to calculate the gas-phase standard enthalpy of formation, entropy, and heat capacity of 159 organosilicon compounds. The results set a new benchmark in the field that allows, for the first time, an in-depth assessment of existing experimental data on standard enthalpies of formation, enabling the identification of important trends and possible outliers. The calculated thermochemical data are used to determine Benson group additivity contributions for 60 Benson groups and group pairs involving silicon. These values allow fast and accurate estimation of thermochemical parameters of organosilicon compounds of varying complexity, and the data acquired are used to assess the reliability of experimental work of Voronkov et al. that has been repeatedly criticized by Becerra and Walsh. Recent results from other computational investigations in the field are also carefully discussed through the prism of reported advancements.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society (ACS)
dc.relation.ispartofseriesJournal of Physical Chemistry Part A
dc.rightsCC BY 4.0
dc.titleHigh-Level Ab Initio Predictions of Thermochemical Properties of Organosilicon Species : Critical Evaluation of Experimental Data and a Reliable Benchmark Database for Extending Group Additivity Approaches
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202203171927
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen kemiafi
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineOrgaaninen kemiafi
dc.contributor.oppiaineInorganic Chemistryen
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.contributor.oppiaineOrganic Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.description.reviewstatuspeerReviewed
dc.format.pagerange1729-1742
dc.relation.issn1089-5639
dc.relation.numberinseries10
dc.relation.volume126
dc.type.versionpublishedVersion
dc.rights.copyright© 2022 The Authors. Published by American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber324680
dc.subject.ysokvanttikemia
dc.subject.ysolämpökemia
dc.subject.ysopii
dc.subject.ysoorganometalliyhdisteet
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p19301
jyx.subject.urihttp://www.yso.fi/onto/yso/p18857
jyx.subject.urihttp://www.yso.fi/onto/yso/p15609
jyx.subject.urihttp://www.yso.fi/onto/yso/p28123
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/acs.jpca.1c09980
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiahanke, SAfi
jyx.fundingprogramAcademy Project, AoFen
jyx.fundinginformationAcademy of Finland: grant number 324680


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