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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 22, Number 11
BKCSDE 22(11)
November 20, 2001 

Ab Initio Study of p-tert-Butylcalix[4]crown-6-ether Complexed with Alkyl Ammonium Cations
Jong-In Choe, Suk-Kyu Chang, Seung Wook Ham, Shinkoh Nanbu, Mutsumi Aoyagi
Calix[4]crown-6-ether, Alkylammonium, Complex, Ab initio, Host-guest.
The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We have determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.
1248 - 1254
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