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通过优化反常色散参数改善超重元素化合物的单晶结构

Improvement of Single-Crystal Structures of Very Heavy Element Compounds by Refining Anomalous Dispersion Parameters.

作者信息

Meurer Florian, Morrison Gregory, Hischa Birgit, Zur Loye Hans-Conrad, Hennig Christoph, Bodensteiner Michael

机构信息

Faculty for Chemistry and Pharmacy, University of Regensburg, Universitätsstrasse 31, Regensburg 93053, Germany.

Institute of Resource Ecology, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Bautzner Landstrasse 400, Dresden 01314, Germany.

出版信息

Inorg Chem. 2024 Aug 26;63(34):15784-15790. doi: 10.1021/acs.inorgchem.4c01772. Epub 2024 Aug 8.

DOI:10.1021/acs.inorgchem.4c01772
PMID:39114940
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11351177/
Abstract

Refining the anomalous dispersion parameters of the four uranium compounds NaUF, NaUF, Cs(UO)TiO, and Cs(UO)TiO gave insights into the crystallographic model improvement of very heavy atoms. We found that the values for the dispersive and absorptive parts, ' and ″, closely followed the X-ray absorption spectra on their L, L, and L edges. The obtained values are sensitive to the chemical environment at each crystallographically independent position. An incorrect treatment of the anomalous dispersion correction can lead to a wrong crystallographic model. The above-mentioned, already published structures were improved by this process. General guidelines were given for the crystal structure determination of very heavy compounds. When using Mo Kα radiation with uranium compounds, the proximity of its energy to the uranium L-edges causes a noticeable effect.

摘要

对四种铀化合物NaUF、NaUF、Cs(UO)TiO和Cs(UO)TiO的反常色散参数进行细化，有助于深入了解超重原子晶体学模型的改进。我们发现，色散部分和吸收部分的值 ' 和 ″，在其L、L和L边缘与X射线吸收光谱密切相关。所获得的值对每个晶体学独立位置的化学环境敏感。反常色散校正处理不当会导致错误的晶体学模型。上述已发表的结构通过该过程得到了改进。给出了超重化合物晶体结构测定的一般指导原则。当使用钼Kα辐射处理铀化合物时，其能量与铀L边缘的接近会产生显著影响。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/d05fe3334887/ic4c01772_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/9883f4031e3e/ic4c01772_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/454f0ec0dc35/ic4c01772_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/26a443f45044/ic4c01772_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/d05fe3334887/ic4c01772_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/9883f4031e3e/ic4c01772_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/454f0ec0dc35/ic4c01772_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/26a443f45044/ic4c01772_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d4/11351177/d05fe3334887/ic4c01772_0004.jpg

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