Aurophilic Interactions Studied by Quantum Crystallography

[Image: see text] This is the first use of a wave-function-based crystallographic method to characterize aurophilic interactions from X-ray diffraction data. Theoretical calculations previously suggested the importance of electron correlation and dispersion forces, but no influence of relativistic c...

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Autores principales: Pawlȩdzio, Sylwia, Malinska, Maura, Kleemiss, Florian, Grabowsky, Simon, Woźniak, Krzysztof
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8924918/
https://www.ncbi.nlm.nih.gov/pubmed/35230099
http://dx.doi.org/10.1021/acs.inorgchem.1c03333
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author Pawlȩdzio, Sylwia
Malinska, Maura
Kleemiss, Florian
Grabowsky, Simon
Woźniak, Krzysztof
author_facet Pawlȩdzio, Sylwia
Malinska, Maura
Kleemiss, Florian
Grabowsky, Simon
Woźniak, Krzysztof
author_sort Pawlȩdzio, Sylwia
collection PubMed
description [Image: see text] This is the first use of a wave-function-based crystallographic method to characterize aurophilic interactions from X-ray diffraction data. Theoretical calculations previously suggested the importance of electron correlation and dispersion forces, but no influence of relativistic corrections to the Au...Au interaction energy was found. In this study, we confirm the importance of relativistic corrections in the characterization of aurophilic interactions in addition to electron correlation and dispersion.
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spelling pubmed-89249182022-03-17 Aurophilic Interactions Studied by Quantum Crystallography Pawlȩdzio, Sylwia Malinska, Maura Kleemiss, Florian Grabowsky, Simon Woźniak, Krzysztof Inorg Chem [Image: see text] This is the first use of a wave-function-based crystallographic method to characterize aurophilic interactions from X-ray diffraction data. Theoretical calculations previously suggested the importance of electron correlation and dispersion forces, but no influence of relativistic corrections to the Au...Au interaction energy was found. In this study, we confirm the importance of relativistic corrections in the characterization of aurophilic interactions in addition to electron correlation and dispersion. American Chemical Society 2022-03-01 2022-03-14 /pmc/articles/PMC8924918/ /pubmed/35230099 http://dx.doi.org/10.1021/acs.inorgchem.1c03333 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Pawlȩdzio, Sylwia
Malinska, Maura
Kleemiss, Florian
Grabowsky, Simon
Woźniak, Krzysztof
Aurophilic Interactions Studied by Quantum Crystallography
title Aurophilic Interactions Studied by Quantum Crystallography
title_full Aurophilic Interactions Studied by Quantum Crystallography
title_fullStr Aurophilic Interactions Studied by Quantum Crystallography
title_full_unstemmed Aurophilic Interactions Studied by Quantum Crystallography
title_short Aurophilic Interactions Studied by Quantum Crystallography
title_sort aurophilic interactions studied by quantum crystallography
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8924918/
https://www.ncbi.nlm.nih.gov/pubmed/35230099
http://dx.doi.org/10.1021/acs.inorgchem.1c03333
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