CaltechAUTHORS
Published January 28, 2000 | Version public
Journal Article Metadata-only

Relative Binding Affinities of Alkali Metal Cations to [18]Starand in Methanol: Computational and Experimental Studies

Creators

  • 1. ROR icon Seoul National University

Abstract

The binding affinity and selectivity of a new ionophore, [1_8]starand (1), toward alkali metal cations in methanol were examined through NMR titration experiments and free energy perturbation (FEP) and molecular dynamics simulations. The preference was determined to be K^+ > Rb^+ > Cs^+ > Na^+ ≫ Li^+ in both FEP simulations and NMR experiments. The FEP simulation results were able to predict the relative binding free energies with errors less than 0.13 kcal/mol, except for the case between Li^+ and Na^+. The cation selectivity was rationalized by analyzing the radial distribution functions of the M−O and M−C distances of free metal cations in methanol and those of metal−ionophore complexes in methanol.

Additional Information

© 2000 American Chemical Society. Received 20 September 1999. Published online 30 December 1999. Published in print 1 January 2000. This work was supported by the Korea Science and Engineering Foundation (KOSEF 96-0501-08-01-3), and the Basic Science Research Institute Program (BSRI-97-3416, 3418). S.H. acknowledges a postdoctoral research fellowship from the Korea Research Foundation.

Additional details

Identifiers

Eprint ID
76990
DOI
10.1021/jo991480j
Resolver ID
CaltechAUTHORS:20170427-093910923

Funding

Korea Science and Engineering Foundation
KOSEF 96-0501-08-01-3
Basic Science Research Institute
BSRI-97-3416, 3418
Korea Research Foundation

Dates

Created
2017-04-27
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Updated
2021-11-15
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