The model predicts the H-bond donor strength of monofunctional organic com¬pounds from their ground-state electronic properties. The model covers –OH, –NH, and –CH as H-bond donor sites and was calibrated with experimental values for the Abraham H-bond donor strength parameter A using the ab initio and density func¬tional theory levels HF/6-31G** and B3LYP/6-31G**. The electrostatic, polarizability, and charge transfer components were quantified employing local molecular parameters. A new measure of the local molecular hardness at hydrogen is applied. The initial training set covered 77 compounds, essentially identical statistics were achieved for a separate test set of 429 compounds and for the recalibrated model when using all 506 compounds.
The model is ready for use. It is available as a particular piece of software. This program requires third-party software in order to run AM1.