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Spatial distribution functions (SDFs), gOO(x,y,z) and gOH(x,y,z), obtained from Monte Carlo simulations at 298 K were applied to characterize the anisotropic structure of infinitely dilute aqueous solutions of alcohols and ethers having straight chain and branched alkyl groups. In spite of the different size and shape of the hydrophobic groups, the spatial orientation of the hydrogen-bonded water molecules was found to be of linear type with a triple layer structure in the hydrogen acceptor (HA) region and a double layer structure in the hydrogen donor (HD) region. The volumes and the coordination number (CN) in the HA region were essentially identical for all alcohol and ether solutions, but the volumes for the isopropyl alcohol (IPA) and isopropyl methyl ether (IPE) solutions were greater than those for the other solutions. In the hydrophobic hydration (HH) region, these values increased with increasing size and shape of hydrophobic groups, except in the case of IPA and IPE solutions. These results indicated that the hydration structures around the isopropyl group in alcohol and ether solutions differed from those in other solutions. From the results of the difference SDF (DSDF), AgOO(x,y,z), between SDFs gOO(x,y,z) for the two states, it was apparent that the distribution of hydration water molecules in the HA region for ether solution was characterized by the increase of the distribution in the direction of lone pair electrons on the oxygen atom of the solute molecule with increasing hydrophobicity.

chemical and pharmaceutical bulletin/chemical and pharmaceutical bulletin

Difference Spatial Distribution Function Analysis of Aqueous Solutions. III. Hydration Structures of Alcohol and Ether Solutions Having Straight Chain and Branched Alkyl Groups.