The proton transfer path for CO⋯H–O systems modelled from crystal structure data

Application of the rule of conservation of the Pauling bond numbers permitted us to build up a model describing the proton transfer path for the CO⋯H–O hydrogen bonds. The model gives a result which is in good agreement with experimental data and high-level ab-initio calculations. It predicts well for which systems the proton transfer is more probable and also shows that various kinds of configurations which may exist during the process of proton transfer fit the model-line.