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Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH4)2B4O5(OH)4·2H2O

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cris.lastimport.scopus2024-02-12T20:02:29Z
dc.abstract.enA H4B4O92− ion which makes up the (NH4)2B4O5(OH)4·2H2O crystal structure has two types of boron-oxygen bonds, i.e. single B-O bonds and an intermediate between single and double B 0 bonds. Differences between these two bond types are visible not only because they differ by their lengths but also a topology of electron density distribution differs. This also gives a hint as to how to distinguish between these two bond types. Experimental results based on multipole model refinement gave excellent agreement with theoretical calculations and literature data. Calculations at bond critical points for B-O and B O (electron density, the Laplacian of electron density and the localized-orbital locator function) suggest us how boron-oxygen bonds should be categorised with respect to compounds previously reported in the literature. Additionally, a novel synthesis method for the investigated compound has been developed, which involves crystallization from an aqueous solution of BH3NH3 dissolved in a mixture of tetrahydrofuran and water.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSławiński, Wojciech
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorTchoń, Daniel
dc.contributor.authorPiekara, Anna
dc.contributor.authorGajda, Roman
dc.date.accessioned2024-01-24T19:12:24Z
dc.date.available2024-01-24T19:12:24Z
dc.date.copyright2022-09-14
dc.date.issued2022
dc.description.accesstimeAT_PUBLICATION
dc.description.financeŚrodki finansowe przyznane na realizację projektu w zakresie badań naukowych lub prac rozwojowych
dc.description.number39
dc.description.versionFINAL_PUBLISHED
dc.description.volume51
dc.identifier.doi10.1039/D2DT02442J
dc.identifier.issn1477-9226
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/102955
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2022/DT/D2DT02442J
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofDalton Transactions
dc.relation.pages14865-14874
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleCharge density studies of single and transient (single to double) boron–oxygen bonds in (NH4)2B4O5(OH)4·2H2O
dc.typeJournalArticle
dspace.entity.typePublication