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http://dx.doi.org/10.5012/bkcs.2004.25.2.190

Ab Initio Study of the Complexation Behavior of p-tert-Butylcalix[5]arene Derivative toward Alkyl Ammonium Cations  

Choe, Jong-In (Department of Chemistry, Chung-Ang University)
Lee, Sang-Hyun (Department of Chemistry, Chung-Ang University)
Oh, Dong-Suk (Department of Chemistry, Chung-Ang University)
Chang, Suk-Kyu (Department of Chemistry, Chung-Ang University)
Nanbu, Shinkoh (Institute for Molecular Science)
Publication Information
Bulletin of the Korean Chemical Society / v.25, no.2, 2004 , pp. 190-194 More about this Journal
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 substituents of the ammonium guests.
Keywords
p-tert-Butylcalix[5]arene; Alkyl ammonium ion; Molecular recognition; Ab initio HF/6-31G;
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Times Cited By KSCI : 3  (Citation Analysis)
Times Cited By Web Of Science : 8  (Related Records In Web of Science)
Times Cited By SCOPUS : 9
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