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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 20, Number 10
BKCSDE 20(10)
October 20, 1999 

Alkali Metal Cation Selectivity of [17]Ketonand in Methanol: Free Energy Perturbation and Molecular Dynamics Simulation Studies
Sungu Hwang, Yun Hee Jang, Gean Ha Ryu, Doo Soo Chung
Free energy perturbation and molecular dynamics simulations were carried out to investigate the relative binding affinities of [17] ketonand (1) toward alkali metal cations in methanol. The binding affinities of 1 toward the alkali metal cations were calculated to be in the order Li+ > Na+ > K+ > Rb+ > Cs+, whereas our recent theoretically predicted and experimentally observed binding affinities for [18]starand (2) were in the order K+ > Rb+ > Cs+ > Na+ > Li+. The extremely different affinities of 1 and 2 toward smaller cations, Li + and Na+ , were explained in terms of the differences in their ability to change the conformation to accommodate cations of different sizes. The carbonyl groups constituting the central cavity of 1 can reorganize to form a cavity with the optimal M+ -O distance, even for the smallest Li+, without imposing serious strain on 1. The highest affinity of 1 for Li+ was predominantly due to the highest Coulombic attraction between the smallest Li+ and the carbonyl oxygens of 1.
1129 - 1135
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