dc.contributor.author | Vuori, Hannu T. | |
dc.contributor.author | Rautiainen, J. Mikko | |
dc.contributor.author | Kolehmainen, Erkki T. | |
dc.contributor.author | Tuononen, Heikki M. | |
dc.date.accessioned | 2022-10-25T06:04:51Z | |
dc.date.available | 2022-10-25T06:04:51Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Vuori, 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.other | CONVID_159276571 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/83665 | |
dc.description.abstract | High-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.mimetype | application/pdf | |
dc.language.iso | eng | |
dc.publisher | Royal Society of Chemistry (RSC) | |
dc.relation.ispartofseries | Dalton Transactions | |
dc.rights | CC BY 3.0 | |
dc.title | Computational thermochemistry : extension of Benson group additivity approach to organoboron compounds and reliable predictions of their thermochemical properties | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-202210254975 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Epäorgaaninen kemia | fi |
dc.contributor.oppiaine | Orgaaninen kemia | fi |
dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Inorganic Chemistry | en |
dc.contributor.oppiaine | Organic Chemistry | en |
dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 15816-15829 | |
dc.relation.issn | 1477-9226 | |
dc.relation.numberinseries | 41 | |
dc.relation.volume | 51 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © Authors, 2022 | |
dc.rights.accesslevel | openAccess | fi |
dc.relation.grantnumber | 324680 | |
dc.subject.yso | boori | |
dc.subject.yso | lämpökemia | |
dc.subject.yso | orgaaniset yhdisteet | |
dc.subject.yso | laskennallinen kemia | |
dc.format.content | fulltext | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p7591 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p18857 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p3841 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p23053 | |
dc.rights.url | https://creativecommons.org/licenses/by/3.0/ | |
dc.relation.doi | 10.1039/D2DT02659G | |
dc.relation.funder | Research Council of Finland | en |
dc.relation.funder | Suomen Akatemia | fi |
jyx.fundingprogram | Academy Project, AoF | en |
jyx.fundingprogram | Akatemiahanke, SA | fi |
jyx.fundinginformation | The Academy of Finland (grant number 324680) and the University of Jyväskylä are gratefully acknowledged for financial support. | |
dc.type.okm | A1 | |