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铀酰羟基配合物的密度泛函理论研究：三聚体和四聚体的结构与稳定性

A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers.

作者信息

Grabias Ewelina, Majdan Marek

机构信息

Institute of Mathematics, Maria Curie Skłodowska University, pl. Marii Curie Skłodowskiej 1, 20-031 Lublin, Poland.

Faculty of Chemistry, Maria Curie Skłodowska University, pl. Marii Curie Skłodowskiej 2, 20-031 Lublin, Poland.

出版信息

J Radioanal Nucl Chem. 2017;313(2):455-465. doi: 10.1007/s10967-017-5305-z. Epub 2017 May 31.

DOI:10.1007/s10967-017-5305-z
PMID:28804187
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5533873/
Abstract

A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO)(OH)(HO)] and [(UO)(OH)(HO)] species. It was established that the ionicity of the U=O bond increased when moving from [(UO)(HO)], [(UO)(OH)(HO)], [(UO)(OH)(HO)], [(UO)(OH)(HO)] to [(UO)(OH)(HO)] species. In both [(UO)(OH)(HO)] and [(UO)(OH)(HO)] complexes, the U=O bond was observed to have a range of different lengths which depended on the composition of the first coordination sphere of UO. The cyclic structures of trimeric complexes were somewhat more stable than their linear structures, which was probably due to the steric effect.

摘要

对U(VI)羟基配合物进行了密度泛函理论（DFT）研究，特别关注[(UO)(OH)(HO)]和[(UO)(OH)(HO)]物种。研究发现，从[(UO)(HO)]、[(UO)(OH)(HO)]、[(UO)(OH)(HO)]、[(UO)(OH)(HO)]到[(UO)(OH)(HO)]物种，U=O键的离子性增加。在[(UO)(OH)(HO)]和[(UO)(OH)(HO)]配合物中，观察到U=O键具有一系列不同的长度，这取决于UO第一配位层的组成。三聚体配合物的环状结构比其线性结构稍稳定，这可能是由于空间效应。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/41a269794e3e/10967_2017_5305_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/6b845c46dbe5/10967_2017_5305_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/61f27801c9ee/10967_2017_5305_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/4abfcae41b08/10967_2017_5305_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/59c990946bf5/10967_2017_5305_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/af20728c68ae/10967_2017_5305_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/912a157e48fb/10967_2017_5305_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/41a269794e3e/10967_2017_5305_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/6b845c46dbe5/10967_2017_5305_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/61f27801c9ee/10967_2017_5305_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/4abfcae41b08/10967_2017_5305_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/59c990946bf5/10967_2017_5305_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/af20728c68ae/10967_2017_5305_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/912a157e48fb/10967_2017_5305_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f676/5533873/41a269794e3e/10967_2017_5305_Fig7_HTML.jpg

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