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• W1987125622 abstract "The stabilization of γ-aminobutyric acid (GABA) zwitterions in aqueous solution is investigated at the HF/6-31+G*, B3LYP/6-31+G*, and MP2/6-31+G* levels of theory using explicitly bound water molecules to model short-range solvent effects and the conductor-like screening solvation model (COSMO) to estimate long-range solvent interactions. B3LYP and MP2 yield similar structures, relative energies and overall trends whereas HF theory does not provide a realistic description of GABA. The only approaches yielding zwitterionic structures consistent with experiment are the application of COSMO to GABA·2H2O or GABA·5H2O. An accurate description of aqueous phase GABA therefore requires both explicit interaction with at least two water molecules and long-range dielectric interactions with the solvent. Both types of interaction preferentially stabilize zwitterionic over neutral structures and stabilize extended zwitterions with respect to folded conformers. No stable neutral GABA·5H2O tautomers are obtained, suggesting that only zwitterionic forms of GABA are likely to be present in water. The extended GABA·5H2O zwitterions are postulated to be more stable in solution than the folded conformers and it is likely that a number of zwitterionic conformations are stable in water." @default.
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• W1987125622 date "2003-12-09" @default.
• W1987125622 modified "2023-09-23" @default.
• W1987125622 title "Stabilization of Zwitterions in Solution: γ-Aminobutyric Acid (GABA)" @default.
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• W1987125622 doi "https://doi.org/10.1021/jp036700i" @default.
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