A theoretical study towards proton transfer in N-methylacetamide

Abstract

Vibrational spectroscopy with Inelastic Neutron Scattering has indicated that proton transfer occurs along the hydrogen bond in N-methylacetamide and that this transfer is governed by a double minimum potential/ Models of the system have been investigated further by ab initio calculations, and the electrostatic potentials around the models determined. As a result, the nature of the potential well has been characterised and the dynamics of the proton transfer have been investigated more fully. The effect of increasing the separation between the hydrogen bonded units on the potential well has been studied, as well as the effect of increasing the number of units. These analyses have provided useful insights into what is already known about the proton transfer dynamics of the system and have facilitated a comparison with the experimental spectroscopic data.