Application of molecular topology for the prediction of the reaction times and yields under solvent-free conditions

Abstract

Ball milling and conventional magnetic stirring can be used to support different laboratory techniques with a highly efficient mixing of reagents under solvent-free conditions. By using multilinear regression and linear discriminant analysis, topological-mathematical models have been built to predict the yield and the reaction time for organocatalytic reactions, Suzuki reactions and reactions of synthesis of heterocyclic compounds. The results from the in silico predictions confirm the usefulness of the approach followed.