Relativistic Hirshfeld atom refinement of an organo-gold(I) compound
The 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 pro...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2021-07-01
|
| Series: | IUCrJ |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252521004541 |
| _version_ | 1798018010943848448 |
|---|---|
| author | Sylwia Pawlędzio Maura Malinska Magdalena Woińska Jakub Wojciechowski Lorraine Andrade Malaspina Florian Kleemiss Simon Grabowsky Krzysztof Woźniak |
| author_facet | Sylwia Pawlędzio Maura Malinska Magdalena Woińska Jakub Wojciechowski Lorraine Andrade Malaspina Florian Kleemiss Simon Grabowsky Krzysztof Woźniak |
| author_sort | Sylwia Pawlędzio |
| collection | DOAJ |
| description | The 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. |
| first_indexed | 2024-04-11T16:16:49Z |
| format | Article |
| id | doaj.art-d5687c3b5260403f9aa1acd7d5f8926e |
| institution | Directory Open Access Journal |
| issn | 2052-2525 |
| language | English |
| last_indexed | 2024-04-11T16:16:49Z |
| publishDate | 2021-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj.art-d5687c3b5260403f9aa1acd7d5f8926e2022-12-22T04:14:29ZengInternational Union of CrystallographyIUCrJ2052-25252021-07-018460862010.1107/S2052252521004541lt5037Relativistic Hirshfeld atom refinement of an organo-gold(I) compoundSylwia Pawlędzio0Maura Malinska1Magdalena Woińska2Jakub Wojciechowski3Lorraine Andrade Malaspina4Florian Kleemiss5Simon Grabowsky6Krzysztof Woźniak7Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandRigaku Europe SE, Hugenottenallee 167, 63263 Neu-Isenburg, GermanyDepartment of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, Bern 3012, SwitzerlandDepartment of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, Bern 3012, SwitzerlandDepartment of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, Bern 3012, SwitzerlandBiological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa 02-089, PolandThe 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.http://scripts.iucr.org/cgi-bin/paper?S2052252521004541hirshfeld atom refinementrelativistic effectsaspherical atom model |
| spellingShingle | Sylwia Pawlędzio Maura Malinska Magdalena Woińska Jakub Wojciechowski Lorraine Andrade Malaspina Florian Kleemiss Simon Grabowsky Krzysztof Woźniak Relativistic Hirshfeld atom refinement of an organo-gold(I) compound IUCrJ hirshfeld atom refinement relativistic effects aspherical atom model |
| title | Relativistic Hirshfeld atom refinement of an organo-gold(I) compound |
| title_full | Relativistic Hirshfeld atom refinement of an organo-gold(I) compound |
| title_fullStr | Relativistic Hirshfeld atom refinement of an organo-gold(I) compound |
| title_full_unstemmed | Relativistic Hirshfeld atom refinement of an organo-gold(I) compound |
| title_short | Relativistic Hirshfeld atom refinement of an organo-gold(I) compound |
| title_sort | relativistic hirshfeld atom refinement of an organo gold i compound |
| topic | hirshfeld atom refinement relativistic effects aspherical atom model |
| url | http://scripts.iucr.org/cgi-bin/paper?S2052252521004541 |
| work_keys_str_mv | AT sylwiapawledzio relativistichirshfeldatomrefinementofanorganogoldicompound AT mauramalinska relativistichirshfeldatomrefinementofanorganogoldicompound AT magdalenawoinska relativistichirshfeldatomrefinementofanorganogoldicompound AT jakubwojciechowski relativistichirshfeldatomrefinementofanorganogoldicompound AT lorraineandrademalaspina relativistichirshfeldatomrefinementofanorganogoldicompound AT floriankleemiss relativistichirshfeldatomrefinementofanorganogoldicompound AT simongrabowsky relativistichirshfeldatomrefinementofanorganogoldicompound AT krzysztofwozniak relativistichirshfeldatomrefinementofanorganogoldicompound |