Complete neglect of differential overlap study of the binding of salts to N-methyl acetamide.

摘要

The complete neglect of differential overlap method is used to investigate the binding of LiF, LiCl, NaF, and NaCl to N-methyl acetamide (NMA) as a model for these ions binding to a peptide moiety. The cation (formula: see text) anion interaction is shown to result in a net residual charge on NMA, which becomes less positive as the difference in electronegativity between the anion and cation of the salt present increases. A residual charge of smaller magnitude is also found on a water molecule in the analogous system cation (formula: see text) anion, which displays this same dependence.