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• W3126767847 abstract "We calculate hydration free energies of 1,2-dimethoxyethane (DME) conformations in water at 298 K and 1 bar. We find that the preference for the two most abundant tgt and tgg conformations derives from favorable nonspecific (i.e., long-range) solute–water interactions that are partially offset by unfavorable free energies of forming cavities in water to accommodate these conformations. The much lower population of the third most abundant tg+g– conformation, the most abundant conformation in the ideal gas at 298 K, is attributed to less favorable long-range solute–water interactions. We also find that long-range methyl/methylene group–water and ether oxygen–water interactions make significant nonadditive contributions to the free energy of DME hydration and propose a method based on quasichemical theory for reducing these nonadditive contributions by identifying constituent groups of DME that minimize the covariance in the long-range methyl/methylene group–water and ether oxygen–water interactions. We apply this method to show that the decomposition of DME into its constituent dimethyl ether groups is a better approximation of group additivity than decompositions based on distinguishing hydrophobic/hydrophilic constituent groups." @default.
• W3126767847 created "2021-02-15" @default.
• W3126767847 creator A5073262211 @default.
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• W3126767847 date "2021-02-05" @default.
• W3126767847 modified "2023-10-17" @default.
• W3126767847 title "Analysis of Cooperativity and Group Additivity in the Hydration of 1,2-Dimethoxyethane" @default.
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• W3126767847 doi "https://doi.org/10.1021/acs.jpcb.0c10729" @default.
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