Electrostatic Interaction in Hydrogen Bonding

Abstract

An attempt has been made to calculate the frequency shift, the intensity of absorption, and the energy of association of a hydroxyl group which is a participant in a hydrogen-bonded complex. When a term expressing the polarization energy of a hydroxyl group due to electrostatic interaction is added to the Morse function, the Schrödinger equation may be solved. The calculated wave-length of maximum absorption agrees with the experimental value fairly well for benzyl alcohol and exactly for catechol. Agreement between calculated and observed absorption intensity is satisfactory. The association energy, calculated on the linear polymer model, agrees quite well with the experimental results reported by Mecke.