Artykuł w czasopiśmie
Brak miniatury
Licencja
CC-BY-NCCC-BY-NC - Uznanie autorstwa - Użycie niekomercyjne
 

Hydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:43:34Z
dc.abstract.enResonance-assisted hydrogen bonds (RAHBs) are exploited in chemical synthesis or serve as models for biologically relevant proton-transfer reactions [K. T. Mahmudov and A. J. L. Pombeiro, Chem. – Eur. J., 2016, 22, 16356–16398]. Their properties depend on the position of the hydrogen atom between donor and acceptor atoms. In the tramolecular RAHB of hydrogen maleate salts, this position is strongly influenced by the counter cation and varies from highly asymmetric to perfectly symmetric. This compound class is therefore ideally suited to investigate the factors determining geometry and electron density of intramolecular RAHBs. Here, it is shown that Hirshfeld atom refinements (HARs) of X-ray diffraction data of different hydrogen maleate salts can accurately and precisely match the hydrogen atom positions obtained from neutron diffraction and are independent of the model used for the hydrogen atom displacement parameters. Thus, the simplest, i.e. isotropic, HAR model can be used to locate hydrogen atoms also in bridging positions. In contrast, the determination of electron-density parameters with X-ray constrained wavefunction (XCW) fitting requires anisotropic, highly accurate hydrogen atom displacement arameters.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorEdwards, Alison J.
dc.contributor.authorWoińska, Magdalena
dc.contributor.authorTurner, Michael J.
dc.contributor.authorSugimoto, Kunihisa
dc.contributor.authorNishibori, Eiji
dc.contributor.authorPrice, Jason R.
dc.contributor.authorHoser, Anna
dc.contributor.authorGrabowsky, Simon
dc.contributor.authorMalaspina, Lorraine A.
dc.contributor.authorBürgi, Hans-Beat
dc.contributor.authorJayatilaka, Dylan
dc.date.accessioned2024-01-25T03:31:36Z
dc.date.available2024-01-25T03:31:36Z
dc.date.copyright2020-06-15
dc.date.issued2020
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number28
dc.description.versionFINAL_PUBLISHED
dc.description.volume22
dc.identifier.doi10.1039/D0CE00378F
dc.identifier.issn1466-8033
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/108786
dc.identifier.weblinkhttp://pubs.rsc.org/en/content/articlepdf/2020/CE/D0CE00378F
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofCrystEngComm
dc.relation.pages4778-4789
dc.rightsCC-BY-NC
dc.sciencecloudnosend
dc.titleHydrogen atoms in bridging positions from quantum crystallographic refinements: influence of hydrogen atom displacement parameters on geometry and electron density
dc.typeJournalArticle
dspace.entity.typePublication