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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 1
BKCSDE 23(1)
January 20, 2002 

Molecular Modeling of Complexation Behavior of p-tert-Butylcalix[5]arene Derivative toward Butylammonium Ions
Jong-In Choe, Suk-Kyu Chang
Calix[5]arene, Butylammonium ions, Molecular modeling, Molecular recognition.
Using several molecular modeling programs we have performed computer simulations to investigate the complexation behaviors of an ester derivative of p-tert-butylcalix[5]arene (1e) toward a variety of butyl ammonium ions. Semi-empirical AM1 method was used for calculating the binding energies and the formation enthalpies. MM and CVFF forcefields for molecular mechanics calculations were adapted to express the complexation energies of the host. Molecular dynamics were performed to the calculated complex systems to simulate the ionophoric behavior of the host-guest complexes. The absolute Gibbs free energies of the host (1e) complexed with four kinds of butylammonium ions have been calculated using the Finite Difference Thermodynamic Integration (FDTI) method in Discover. Calculation results show that the trend in complex formation is n-BuNH3+ > iso-BuNH3+ >> sec-BuNH3+ > tert-BuNH3+ , which is in good agreement with the experimental results.
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