Effects of Hydrogen Bonding and Solvation in Dielectric Media on the Amide I Frequencies: ab initio Molecular Orbital Study

Abstract

Effects of hydrogen bonding and solvation in dielectric media on the amide I frequency of N-methylacetamide are studied by ab initio molecular orbital calculations. The calculated results clarify quantitativeiy the factors inducing the low-frequency shifts of the amide I band observed in various solvents.