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- W2090639470 abstract "Energies of protonation by H2O+ of N-methylacetamide, acetamide and N-methylformamide were calculated in the ab-initio scheme with the 4-31G basis set. Medium influence was investigated by adding two water molecules to H3O+ and a further molecule to each of the carbonyl oxygens and nitrogen and by applying the self-consistent solvent cavity model of Tomasi and coworkers (S. Miertuš, E. Scrocco and J. Tomasi, Chem. Phys., 55 (1981) 117). In the pure supermolecule approach O-protonation is energetically preferable but the continuum solvent effect tends to favour N-protonation. Hydrogen bonding between N-methylacetamide (neutral, O- and N-protonated) and H+ (H2O)n; n = 1,3 is considered." @default.
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- W2090639470 date "1989-03-01" @default.
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- W2090639470 title "Ab-initio calculations on the protonation of simple amides by H3O+. Effects of discrete hydration and solvent cavity" @default.
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- W2090639470 doi "https://doi.org/10.1016/0022-2860(89)80081-x" @default.
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