Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound.

Pawlędzio, Sylwia; Malinska, Maura; Kleemiss, Florian; Grabowsky, Simon; Woźniak, Krzysztof (2022). Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound. IUCrJ, 9(Pt 4), pp. 497-507. International Union of Crystallography 10.1107/S2052252522005309

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Details of the validation of disorder modelling with Hirshfeld atom refinement (HAR) for a previously investigated organo-gold(I) compound are presented here. The impact of refining disorder on HAR results is discussed using an analysis of the differences of dynamic structure factors. These dynamic structure factor differences are calculated from thermally smeared quantum mechanical electron densities based on wavefunctions that include or exclude electron correlation and relativistic effects. When disorder is modelled, the electron densities stem from a weighted superposition of two (or more) different conformers. Here this is shown to impact the relative importance of electron correlation and relativistic effect estimates expressed by the structure factor magnitudes. The role of disorder modelling is also compared with the effect of the treatment of hydrogen anisotropic displacement parameter (ADP) values and atomic anharmonicity of the gold atom. The analysis of ADP values of gold and disordered carbon atoms showed that the effect of disorder significantly altered carbon ADP values and did not influence those 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:

Grabowsky, Simon

Subjects:

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

ISSN:

2052-2525

Publisher:

International Union of Crystallography

Language:

English

Submitter:

Pubmed Import

Date Deposited:

20 Jul 2022 14:25

Last Modified:

05 Dec 2022 16:21

Publisher DOI:

10.1107/S2052252522005309

PubMed ID:

35844484

Uncontrolled Keywords:

Hirshfeld atom refinement disorder heavy elements quantum crystallography relativistic effects

BORIS DOI:

10.48350/171417

URI:

https://boris.unibe.ch/id/eprint/171417

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