Ab initio study of the complexation behavior of p-tert-butylcalix[5]arene derivative toward alkyl ammonium cations
- Authors
- Choe, Jong-In; Lee, Sang Hyun; Oh, Dong-Suk; Chang, Suk-Kyu; Nanbu, Shinkoh
- Issue Date
- Feb-2004
- Publisher
- KOREAN CHEMICAL SOC
- Keywords
- p-tert-butylcalix[5]arene; alkyl ammonium ion; molecular recognition; ab initio HF/6-31G
- Citation
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.25, no.2, pp 190 - 194
- Pages
- 5
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- Volume
- 25
- Number
- 2
- Start Page
- 190
- End Page
- 194
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/24876
- DOI
- 10.5012/bkcs.2004.25.2.190
- ISSN
- 0253-2964
1229-5949
- Abstract
- The structures and complexation energies of penta-O-tert-butyl ester 1 of p-tert-butylcalix[5]arene toward a series of alkyl ammonium guests have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies of 1 for alkyl ammonium guests have been found to be similar to the values of previously reported debutylated-calix[5]arene 2. Calculation results show that both of the calix[5]aryl derivatives have much better complexation ability toward ammonium cation without alkyl group over other alkyl ammonium guests. The structural characteristics of the calculated complexes are discussed as a function of the nature of the alkyl substiments of the ammonium guests.
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