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.

引用

页数：5

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