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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 5
BKCSDE 21(5)
May 20, 2000 

Molecular Modeling of Complexation of Alkyl Ammonium Ions by p-tert-Butylcalix[4] crown-6-ether
Jong-In Choe,* Kwangho Kim, Suk-Kyu Chang
The conformations and energies of p-tert-butylcalix[4]crown-6-ether(1) and its alkyl ammonium complexes have been simulated by AMl semi-empirical quantum mechanics and molecular mechanics calculations using a variety of forcefields (MM2, MM+, CVFF). We performed molecular dynamics calculations to simulate the behavior of these complexes primarily focusing on the three representative conformations (cone, partial cone,1,3-alternate) of host molecule 1. when we performed AM1 semi-empirical and molecular mechanics calcula-tions, the cone conformation was generally found to be most stable for all the employed calculation methods.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. The complexation enthalpy calculations revealed that the alkyl ammonium cat-ions having smaller and linear alkyl group showed the better complexation efficiencies when combined with p-tert-butylcalix[4]crown-6-ether, that is in satisfactory agreement with the experimental results.
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