Properties of the Hydrogen Bond. The Role of Lone Pair Electrons

Abstract

The properties of the hydrogen bond are discussed in relation to the equivalent orbital representation of lone pair electrons. The dependence of the energy of the hydrogen bond on the nature of the hybridized lone pair orbital is pointed out. On the basis of point charge models for the water and hydrogen fluoride molecules, and on the basis of a consideration of known hydrogen‐bonded structures, evidence is presented to show that the directional properties of the hydrogen bond are determined largely by the directional properties of the lone pair orbital, and that the strongest bonds result when the hydrogen bond direction is collinear with the lone pair orbital direction.