期刊论文

中文

南华大学学报(自然科学版)

1673-0062

2022

36

3

77-82

10.19431/j.cnki.1673-0062.2022.03.011

国家自然科学基金项目（11475079）； 湖南省自然科学基金项目（2020JJ6049）；

本校为第一机构

为了探究锕系螯合剂分子内氢键对其配位原子与铀酰成键的影响,通过相对论密度泛函理论计算和波函数分析,研究了两种结构相似但有不同类型分子内氢键的铀酰配合物UO2-Si-5LIO-1-Cm-3,2-HOPO和UO2-Si-5LIO-(Me-3,2-HOPO),分析了分子内氢键对供体表面静电势的影响和对供体与铀酰成键的影响,通过态密度分析揭示了配合物的电子结构。结果表明,螯合剂供体形成的分子内强氢键降低了螯合剂与铀酰的离解能和稳定性,而UO2-Si-5LIO-1-Cm-3,2-HOPO分子内氢键比UO2-Si-5LIO-(Me-3,2-HOPO)弱,具有更高的稳定性。

In order to understand the effect of intramolecular hydrogen bond on the bonding of donors to uranyl,two uranyl sequestering agents N,N′-(oxybis(ethane-2,1-diyl))bis(1-(3-hydroxy-2-oxopyridin-1(2H)-yl)silanecarboxamide)(Named as Si-5LIO-1-Cm-3,2-HOPO)and N,N′-(oxybis(ethane-2,1-diyl))bis(1-(3-hydroxy-1-methyl-2-oxo-1,2-dihydropyridin-4-yl)silanecarboxamide)(Named as Si-5LIO-(Me-3,2-HOPO))with similar structures but different types of intramolecular hydrogen bonds were studied by rela-tivistic density functional theory calculations and wave fu...