Abstract
Ab initio methods are used to probe the proton-bound complex involung a water molecule and an amide, modeled by formamide or acetamide. A polarized basis set was applied in conjunction with MP2 treatment of electron correlation. This approach affords a good reproduction of experimental proton affinities of the species involved. The O atom of the amide is the preferred site of protonation or complexation with the water, with acetamide binding most strongly to the water. The proton-transfer potential of cach complex contains a single minimum corresponding to H 2 NHCOH + ...OH 2 , due to the more basic character of the amide oxygen
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