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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 3
BKCSDE 30(3)
March 20, 2009 

DFT Study of p-tert-Butylcalix[6]aryl Ester Complexed with Alkylammonium Ions
Kwangho Kim, Jong In Choe*
DFT, B3LYP/6-31G(d,p), Calix[6]aryl ester, Alkylammonium ions, Hydrogen bond
We have performed DFT B3LYP/6-31G(d,p) calculations to investigate the complexation behaviors of the ethyl ester derivative of p-tert-butylcalix[6]arene (1) toward a variety of alkylammonium ions. We have studied the binding sites of these host-guest complexes focusing on the p-tert-butylcalix[6]arene pocket (endo) of 1. The smaller alkylammonium cations have the better complexation efficiency than the bulkier alkylammonium ions with the p-tert-butylcalix[6]aryl ester. The hydrogen-bonding of N-H-O is one of the important factors for the complexation behavior of the p-tert-butylcalix[6]aryl ester, in addition to the NH-aromatic π, CH-aromatic π and electrostatic interactions, and the steric hindrance of alkylammonium cation. The hydrogen-bonded distances and angles of N-H-O are reported for the complexes of the p-tert-butylcalix[6]aryl ester with various alkylammonium ions.
589 - 594
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