Ammonium Recognition by 18-Crown‑6 in Different Solutions and at an Aqueous Interface: A Simulation Study

The complexation of alkylammonium RNH3 + cations by 18-crown-6 (18C6) is studied by molecular dynamics (MD) and potential of mean force (PMF) simulations in different solvents (methanol, chloroform, 90:10 chloroform/methanol mixture, water) and at the chloroform/water interface. The free energies of...

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Veröffentlicht in:	The journal of physical chemistry. B 2014-12, Vol.118 (48), p.13913-13929
Hauptverfasser:	Benay, G, Wipff, G
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Ammonium Compounds - chemistry Cations Cations - chemistry Chloroform Chloroform - chemistry Complexation Crown Ethers - chemistry Free energy Gases - chemistry Mathematical models Methanol - chemistry Methyl alcohol Molecular Dynamics Simulation Picrates - chemistry Quantum Theory Solvation Solvents Solvents - chemistry Thermodynamics Water - chemistry
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