Theoretical studies of calixarene derivatives as receptors for transition metals

被引：4
|
作者：
Cabana, Nancy [1 ]
Schulte, Erica [2 ]
Nunez, Jose Luis [1 ]
Quaino, Paola [1 ]
机构：
[1] Fac Ingn Quim UNL, Inst Quim Aplicada Litoral, IQAL UNL CONICET, Santa Fe, Argentina
[2] IFIR UNR CONICET, Inst Fis Rosario, Santa Fe, Argentina
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 811卷
关键词：
Calixa[4]renes; DFT; Receptors; TBC4; CONFORMATIONAL EQUILIBRIUM; ULTRASOFT PSEUDOPOTENTIALS; MOLECULAR-DYNAMICS; CATIONS; IONS; COMPLEXATION; LIGANDS; ALKALI; HOST;
D O I：
10.1016/j.cplett.2022.140210
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The behavior of a calixarene derivative - p-tert butyl calix[4]arene (TBC4) - as receptor for transition metals (Cr, Ni, Cd) has been investigated by density functional calculations. Particular attention has been paid to the energetics and the nature of the metal-TBC4 interactions. Our results predict, that TBC4 should be a good receptor for the extraction of Ni, due to the strong interactions between Ni and the cone-shaped part of the organic molecule in comparison with Cd and Cr.
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页数：5
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