Elsevier

Tetrahedron Letters

Volume 49, Issue 15, 7 April 2008, Pages 2393-2396
Tetrahedron Letters

Comparative study of calix[4]arene derivatives: implications for ligand design

https://doi.org/10.1016/j.tetlet.2008.02.061Get rights and content

Abstract

The first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G∗∗//B3LYP/6-311G∗∗) methods. The theoretical observations herein including optimized geometry, polarity, and atomic charge data provide that homooxacalix[4]arene would offer more efficient platform for metal ion recognition compared to thiacalix[4]arene or calix[4]arene.

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Acknowledgment

This work was supported by the Sookmyung Women’s University Research Grant, 2005.

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