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- W2105677692 abstract "The AGOA methodology was used to describe the hydration clusters of the C 2 H 5 N···HF heterocyclic hydrogen-bonded complex. Using the TIP4P water-geometry model, the hydration clusters were generated by analyzing the finite gradients of the molecular electrostatic potential (MEP) of the solute (C 2 H 5 N···HF). The results obtained revealed high hydration energies (ΔE HC-CORR ) in the positive MEP field, indicating that the water molecules prefer to attack the methyl groups of the aziridine ring upon the formation of the C 2 H 5 N···HF hydrogen-bonded complex. Although they are in accordance with the experimental behavior of the aziridine acid-catalyzed open-ring reaction, the theoretical results obtained here provide a new perspective on studies of the solvation effect because the AGOA protocol requires little computational effort to create the hydration-cluster structures." @default.
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- W2105677692 date "2010-04-01" @default.
- W2105677692 modified "2023-09-27" @default.
- W2105677692 title "AGOA hydration clusters produce the solvation effect on the aziridine···hydrofluoric acid complex — A modern proposal" @default.
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- W2105677692 doi "https://doi.org/10.1139/v10-012" @default.
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