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通过量子晶体学研究的金亲合相互作用

Aurophilic Interactions Studied by Quantum Crystallography.

作者信息

Pawlȩdzio Sylwia, Malinska Maura, Kleemiss Florian, Grabowsky Simon, Woźniak Krzysztof

机构信息

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, Poland.

Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland.

出版信息

Inorg Chem. 2022 Mar 14;61(10):4235-4239. doi: 10.1021/acs.inorgchem.1c03333. Epub 2022 Mar 1.

DOI:10.1021/acs.inorgchem.1c03333
PMID:35230099
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8924918/
Abstract

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.

摘要

这是首次使用基于波函数的晶体学方法从X射线衍射数据表征亲金相互作用。先前的理论计算表明了电子关联和色散力的重要性，但未发现相对论修正对Au…Au相互作用能有影响。在本研究中，我们证实了除电子关联和色散外，相对论修正在亲金相互作用表征中的重要性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/df9e5f4f4b72/ic1c03333_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/888c05b9709c/ic1c03333_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/d47443a262a7/ic1c03333_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/df9e5f4f4b72/ic1c03333_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/888c05b9709c/ic1c03333_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/d47443a262a7/ic1c03333_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ee5/8924918/df9e5f4f4b72/ic1c03333_0003.jpg

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