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

Pawlędzio, Sylwia; Malinska, Maura; Woińska, Magdalena; Wojciechowski, Jakub; Malaspina, Lorraine Andrade; Kleemiss, Florian; Grabowsky, Simon; Woźniak, Krzysztof (2021). Relativistic Hirshfeld atom refinement of an organo-gold(I) compound. IUCrJ, 8(4), pp. 608-620. International Union of Crystallography 10.1107/S2052252521004541

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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.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP)

UniBE Contributor:

Malaspina, Lorraine; Kleemiss, Florian and Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

2052-2525

Publisher:

International Union of Crystallography

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

06 Aug 2021 13:45

Last Modified:

06 Aug 2021 13:45

Publisher DOI:

10.1107/S2052252521004541

PubMed ID:

34258009

BORIS DOI:

10.48350/157852

URI:

https://boris.unibe.ch/id/eprint/157852

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