Issue 6, 2010

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.

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

Article information

Article type
Paper
Submitted
10 Dec 2009
Accepted
25 Mar 2010
First published
06 May 2010

Green Chem., 2010,12, 1056-1061

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

J. Gálvez, M. Gálvez-Llompart and R. García-Domenech, Green Chem., 2010, 12, 1056 DOI: 10.1039/B926047A

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