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Metal ion shuttling mechanism through thiacalix[4]crown: a computational study
- Authors
- Hong, Jooyeon; Cho, Sunhee; Ham, Sihyun
- Issue Date
- Apr-2012
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Keywords
- Thiacalix[4]crown; Density functional theory; Shuttling; Crown ether; Molecular recognition
- Citation
- TETRAHEDRON LETTERS, v.53, no.15, pp 2009 - 2012
- Pages
- 4
- Journal Title
- TETRAHEDRON LETTERS
- Volume
- 53
- Number
- 15
- Start Page
- 2009
- End Page
- 2012
- ISSN
- 0040-4039
- 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 12.7 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. (C) 2012 Elsevier Ltd. All rights reserved.
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