The oxo exchange reaction mechanism of americyl(VI): a density functional theory study

被引：1

作者：

Xie, Ciliang ^{[1
,2
]}

Chen, Wenkai ^{[1
]}

Chai, Zhifang ^{[2
,3
]}

Wang, Dongqi ^{[2
]}

机构：

[1] Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China

[2] Chinese Acad Sci, Inst High Energy Phys, Multidisciplinary Initiat Ctr, Beijing 100049, Peoples R China

[3] Soochow Univ, State Key Lab Radiat Med & Protect, Sch Radiat Med & Interdisciplinary Sci RAD X, Suzhou 215123, Jiangsu, Peoples R China

来源：

JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY | 2020年 / 324卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Americyl(VI); Oxo exchange; Reaction mechanism; DFT; YL-OXYGEN EXCHANGE; ELECTRON LOCALIZATION; CHEMICAL SPECIATION; URANYL HYDROXIDE; LIGAND-EXCHANGE; CHEMISTRY; ION; HYDROLYSIS; WATER; COMPLEXES;

D O I：

10.1007/s10967-020-07097-6

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

This work concerned the oxo exchange of americyl(VI) ([AmO2](2+)) in alkaline solution by means of B3LYP calculations. Four possible reaction pathways were investigated and compared, which covered the direct intramolecular proton transfer pathway (Path 1 and 2), the pathway via a T-shape [AmO3](aq) intermediate (Path 3), and the binuclear pathway (Path 4). The Path 3 was predicted as the most probable pathway in view of the energetics, the activation energy ( increment G(not equal)) to which was calculated to be 55.7 kJ/mol. The evolution of the Mayer bond order of key bonds were analyzed to assist the understanding of the mechanism.

引用

页码：857 / 868

页数：12

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