Theoretical insights into chiral PMAADs coordinated with Am(III)/Eu(III) and separation selectivity enhanced by chiral-at Am(III)/Eu(III) complexes

被引：10

作者：

Xiao, Yang ^{[1
,2
]}

Nie, Chang-Ming ^{[1
,2
]}

Xiao, Xi-Lin ^{[1
,2
]}

Liao, Li-Fu ^{[1
,2
]}

Yang, Rong ^{[1
,2
]}

Tao, Xue-Bing ^{[1
,2
]}

Mao, Yu ^{[1
,2
]}

机构：

[1] Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Hunan, Peoples R China

[2] Key Lab Hunan Prov Design & Applicat Nat Actinide, Hengyang 421001, Hunan, Peoples R China

来源：

JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY | 2021年 / 328卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Actinides; Nitrate ions; Chiral-at-Am(III)/Eu(III) complexes; Selectivity; Preorganization; Density functional theory; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-PROPERTIES; TRIVALENT ACTINIDE; SOLVENT-EXTRACTION; MINOR ACTINIDES; AM-III; LIGANDS; LANTHANIDES; PERFORMANCE; MOLECULES;

D O I：

10.1007/s10967-021-07653-8

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

To reduce the damage of minor actinides to the environment, the separation selectivity of new chiral extractant (E)-5-(((1H-prrazol-3-yl) methtlene)amino)acridine-1,4-dione (PMAAD) to Am(III)/Eu(III) was investigated by all-electron DKH2-DFT calculations. The results indicated that the position of nitrate ions in complex plays a important role in affecting PMAAD to form three types complexes with Am(III)/Eu(III) and the ligands's structures in complexes. The selectivity coefficient of PMAADs to Am(III) was increased by 11.7% at least when types 1 as chiral-at-Am(III)/Eu(III) complexes generated by two diffrent chiral PMAADs. The preorganization level of ligands was quantitatively determined. [GRAPHICS] .

引用

页码：205 / 216

页数：12

共 76 条

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