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- W2082041971 abstract "We have performed MD simulations on 18-crown-6 and cryptand 222 and their metal cation complexes in a solution of acetonitrile in order to gain insight into the conformational preferences of the free ligands and into the solvation patterns of the host-guest complexes in a nonaqueous solvent. In contrast to what was observed in water, the interactions between the free hosts and acetonitrile are not markedly dependent on the conformation of the solute. For uncomplexed 18C6, conformational sampling is performed for 2 ns. The D 3d form is the most populated, followed by the C i form observed in the solid state for the free crown. All structures are compared with those previously reported in the solid state and with those most populated in vacuo or in water" @default.
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- W2082041971 date "1994-02-01" @default.
- W2082041971 modified "2023-09-25" @default.
- W2082041971 title "Conformation and Dynamics of 18-Crown-6, Cryptand 222, and Their Cation Complexes in Acetonitrile Studied by Molecular Dynamics Simulations" @default.
- W2082041971 doi "https://doi.org/10.1021/ja00083a036" @default.
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