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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 1
BKCSDE 24(1)
January 20, 2003

Title	Ab Initio Study of the Complexation Behavior of Calix[5]arene Derivative toward Alkyl Ammonium Cations
Author	Jong-In Choe, Suk-Kyu Chang, Minamino Satoshi, Shinkoh Nanbu
Keywords	Calix[5]arene, Alkyl ammonium ion, Molecular recognition, Ab initio HF/6-31G
Abstract	The structures and complexation energies of penta-O-alkylated 1b and penta-O-tert-butyl ester 1e of p-tertbutylcalix[5]arene and their simplified structures (2b and 2e) toward a series of alkyl ammonium guests have been calculated by a semi-empirical AM1 method. For AM1 calculations, complexation efficiencies of the simplified host 2e are very similar to the values of host 1e. The complexes of simplified host 2e with alkyl ammonium ions also have been optimized by ab initio HF/6-31G method. The calculated complexation efficiencies for 2e by ab initio method have been found to be bigger in magnitude than the values obtained by AM1 calculations for linear alkyl ammonium guests. Calculation results show that all of the calix[5]aryl derivatives investigated in this study have much better complexation ability toward ammonium cation without alkyl group compared with other alkyl ammonium guests. Ab initio calculations also well duplicate the molecular discriminating behaviors of calix[5]arene derivative 2e between butyl ammonium ions: n-BuNH3 + > iso-BuNH3 + > sec-BuNH3 + > tert-BuNH3 +.
Page	75 - 80
Full Text	PDF

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