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, Journal Name: Journal of the American Chemical Society Journal Issue: 45 Vol. 117; ISSN JACSAT; ISSN 0002-7863
- Country of Publication:
- United States
- Language:
- English
Similar Records
Metal Ion Binding: An Electronic Structure Study of M+(dimethyl ether)(n), M= Cu, Ag and Au, (n= 1 - 4) Complexes
Mechanism and thermodynamics of ion selectivity in aqueous solutions of 18-crown-6 ether. A molecular dynamics study