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Ab initio study of conformers of p-tert-butylcalix[4]crown-6-ether complexed with alkyl ammonium cations
- Authors
- Choe, Jong-In; Chang, Suk-Kyu; Nanbu, Shinkoh
- Issue Date
- Jun-2002
- Publisher
- KOREAN CHEMICAL SOC
- Keywords
- calix[4]crown-6-ether; partial cone; 1,3-alternate; alkyl ammonium ions; molecular recognition
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.23, no.6, pp 891 - 895
- Pages
- 5
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 23
- Number
- 6
- Start Page
- 891
- End Page
- 895
- ISSN
- 0253-2964
1229-5949
- Abstract
- The structures and energies of p-tent-butylcalix[4]crown-6-ether (1) in various conformers and their alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. We have tried to obtain the relative affinity of partial-cone and 1,3-alternate conformers of 1 for alkyl ammonium guests by comparison with its cone-shaped analogue. We have also calculated the relative complexation efficiency of these host-guest complexes focusing on the binding sites of crown-6-ether moiety or benzene-rings pocket of the host molecule 1. These calculations revealed that the crown moiety has better complexation efficiency than upper rim part of calix[4]arene that is in similar trend to the cone-shaped complexes.
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