Theoretical study of diels-alder reactions : correlation analysis of the three electron demand types

Abstract EN

Semiemperical calculations were performed on some compounds of the three types of Diels-Alder reactions, normal, neutral and inverse electron demand reactions.

Bivariate and partial correlation matrices, and multivariant correlation between log k (k, rate constant collected from literature) and the calculated quantum descriptors.

Also the data were subjected to ridge regression to obtain models with better predictive power and to reduce correlation among predicator variables.