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

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. Molecular topology has been used to achieve mathematical models capable of predicting the yields and the reaction times of different reactions under solvent-free conditions. The results have implications for the efficacy of the methodology employed in helping experimentalists to achieve greener and more sustainable reactants and products.