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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 2
BKCSDE 25(2)
February 20, 2004 

Ab Initio Study of the Complexation Behavior of p-tert-Butylcalix[5]arene Derivative toward Alkyl Ammonium Cations
Jong-In Choe*, Sang Hyun Lee, Dong-Suk Oh, Suk-Kyu Chang, Shinkoh Nanbu
p-tert-Butylcalix[5]arene, Alkyl ammonium ion, Molecular recognition, Ab initio HF/6-31G
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.
190 - 194
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