Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5275813 | Tetrahedron Letters | 2012 | 4 Pages |
Abstract
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 12.7Â 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.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Jooyeon Hong, Sunhee Cho, Sihyun Ham,