Calculation of hydrogen-bond basicity by artificial neural network method

The artificial neural network method is utilized to study the correlation between the overall hydrogen-bond basicity (Sigma beta(2)(H)) values of 231 diverse compounds and their quantum chemical parameters. There are nonlinear relationships of the Sigma beta(2)(H) values with the quantum chemical parameters. The BP neural networks can predict the Sigma beta(2)(H) values when the neural units of the input layers are the quantum chemical parameters. The structures of the BP neural networks or the quantum chemical parameters are different when the compounds belong to different classes.