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Relativistic Hirshfeld atom refinement of an organo-gold(I) compound

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cris.lastimport.scopus2024-02-12T20:26:19Z
dc.abstract.enThe main goal of this study is the validation of relativistic Hirshfeld atom refinement (HAR) as implemented in Tonto for high-resolution X-ray diffraction datasets of an organo-gold(I) compound. The influence of the relativistic effects on statistical parameters, geometries and electron density properties was analyzed and compared with the influence of electron correlation and anharmonic atomic motions. Recent work in this field has indicated the importance of relativistic effects in the static electron density distribution of organo-mercury compounds. This study confirms that differences in electron density due to relativistic effects are also of significant magnitude for organo- gold compounds. Relativistic effects dominate not only the core region of the gold atom, but also influence the electron density in the valence and bonding region, which has measurable consequences for the HAR refinement model parameters. To study the effects of anharmonic motion on the electron density distribution, dynamic electron density difference maps were constructed. Unlike relativistic and electron correlation effects, the effects of anharmonic nuclear motion are mostly observed in the core area of the gold atom.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKleemiss, Florian
dc.contributor.authorWojciechowski, Jakub
dc.contributor.authorMalińska, Maura
dc.contributor.authorGrabowsky, Simon
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorMalaspina, Lorraine Andrade
dc.contributor.authorPawlędzio, Sylwia
dc.contributor.authorWoińska, Magdalena
dc.date.accessioned2024-01-25T19:10:42Z
dc.date.available2024-01-25T19:10:42Z
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number4
dc.description.versionFINAL_PUBLISHED
dc.description.volume8
dc.identifier.doi10.1107/S2052252521004541
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/118307
dc.identifier.weblinkhttps://doi.org/10.1107/S2052252521004541
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofIUCrJ
dc.relation.pages608-620
dc.rightsCC-BY
dc.sciencecloudnosend
dc.titleRelativistic Hirshfeld atom refinement of an organo-gold(I) compound
dc.typeJournalArticle
dspace.entity.typePublication