상세 보기
초록
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.
키워드
Thiacalix[4]crown; Density functional theory; Shuttling; Crown ether; Molecular recognition; THERMOCHEMISTRY; THIACALIXARENES; CONDUCTION
- 제목
- Metal ion shuttling mechanism through thiacalix[4]crown: a computational study
- 저자
- Hong, Jooyeon; Cho, Sunhee; Ham, Sihyun
- 발행일
- 2012-04
- 유형
- Article
- 권
- 53
- 호
- 15
- 페이지
- 2009 ~ 2012