Metal ion shuttling mechanism through thiacalix[4]crown: a computational study

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• 作者：Jooyeon Hong ; Sunhee Cho ; Sihyun Ham ; ^{sihyun@sookmyung.ac.kr} ; ^{sihyun@sm.ac.kr}
• 关键词：Thiacalix[4]crown ; Density functional theory ; Shuttling ; Crown ether ; Molecular recognition
• 刊名：Tetrahedron Letters
• 出版年：2012
• 期刊代码：109_00404039
• 类别：ch
• 出版时间：11 April, 2012
• 卷：53
• 期：15
• 页码：2009-2012
• 文件大小：491 K

摘要

The first computational study on the alkali metal ion shuttling mechanism through thiacalix[4]biscrown-5 has been performed using density functional theory (MPWB1K/6-31G(d)//B3LYP/6-31G(d)). The activation free energy for K⁺ ion shuttling through the calix tube of thiacalix[4]biscrown-5 is computed to be 12.7 kcal/mol which is in good agreement with the experimental value. Throughout the shuttling process, K⁺ ion maintains the maximum electrostatic interactions with ether oxygens of crown rings, which contributes to lower the activation barrier of the shuttling process.