Computational and experimental studies on the use of p-tert-butylcalix[4]crown-6 ether as an extractor for cesium

被引:0
作者
Kumar, Arvind [1 ,3 ]
Sairam, Keloth [1 ,3 ]
Kumar, Rajesh [2 ]
Thirumal, Meganathan [3 ]
Kumar, Satish [1 ]
机构
[1] Delhi Univ, St Stephens Coll, Dept Chem, Delhi 110019, India
[2] Def Lab, CDST Div, Water Qual Management Grp, Jodhpur 342011, Rajasthan, India
[3] Delhi Univ, Dept Chem, Delhi 110019, India
关键词
p-tert-butylcalix[4]crown-6 ether; Cesium extraction; calix[4]crown-6 ether for cesium extraction; Calixarene based extractants for cesium; Crown-ether; Calixarenes; NONCOVALENT INTERACTIONS; DENSITY FUNCTIONALS; RADIOACTIVE CESIUM; OPTICAL SENSOR; STRONTIUM; WASTE; WATER; RADIONUCLIDES; CONFORMERS; STABILITY;
D O I
10.1007/s11696-025-03963-3
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A new p-tert-butylcalix[4]crown-6 ether derivative was synthesized as a potential extractant for cesium and other alkali metal ions from water. The synthesized p-tert-butylcalix[4]crown-6 ether derivative was characterized via spectroscopic methods. The p-tert-butylcalix[4]crown-6 ether derivative was employed for the extraction of alkali metal ions as picrate and witnessed selective cesium ion extraction from the aqueous to organic phase with high efficiency. Both UV-Vis and atomic absorption spectrometry were used to assess the extraction efficiency. This material can be used in water purification systems for removing nuclear radioisotope cesium. The p-tert-butylcalix[4]crown-6 ether derivative was also analyzed using M06-2X/6-31G(d)/LANL2DZ methods. The computational method suggested the role of O-H & ctdot;O and O-H & ctdot;pi interactions in the stability of different conformers of p-tert-butylcalix[4]crown-6 ether derivative. Moreover, it was witnessed through calculations that three conformers of p-tert-butylcalix[4]crown-6 ether derivative (cone, partial cone, and 1,3-alternate) can form a complex with cesium ion.
引用
收藏
页码:2611 / 2620
页数:10
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