QM/MM molecular dynamics study of the potential of mean force for the association of K{sup +} with dimethyl ether in aqueous solution
- Pacific Northwest Lab., Richland, WA (United States)
We present a hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) molecular dynamics study of the free energy profile for the association of K{sup +} with dimethyl ether (DME) in H{sub 2}O. We calculate a potential of mean force and find a weak solvent separated ion-dipole pair (SSIDP) at 5.4 A separation and a contact ion-dipole (CIDP) free energy minimum at 2.7 A separation of the K{sup +} with the oxygen of DME. The latter distance agrees well with the gas-phase optimized K{sup +}/DME structure. This study demonstrates the nonadditive interactions of a solvated cation with a simple monodentate organic ligand. These results are useful for interpreting K{sup +} complexation by multidentate ligands, such as the crown ethers. 36 refs., 4 figs., 1 tab.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 159689
- Journal Information:
- Journal of the American Chemical Society, Vol. 117, Issue 45; Other Information: PBD: 15 Nov 1995
- Country of Publication:
- United States
- Language:
- English
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