An in-silico study of solvent effects on the Kolbe–Schmitt reaction using a DFT method

Abstract

It has been known empirically that some solvents facilitate homogeneity in the reaction mixture and potentially improve the reaction rate of the Kolbe–Schmitt reaction. The focus of this study is to reconcile the empirical observation with an in-silico study of the Kolbe–Schmitt reaction mechanism using density functional methods (B3LYP) and to investigate solvent effects on this reaction. The candidate solvents were designed using group-contribution based computer aided molecular design (CAMD) and tested using density functional methods for solvation calculations.

Keywords:

• Kolbe–Schmitt reaction
• Density functional theory
• Computer aided molecular design
• Solvent design

Acknowledgements

This material is based upon work partially supported by the National Science Foundation under Grant No. 0109928. Any opinions, findings and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. The authors would also like to thank Dr Rafiqul Gani's group at CAPEC (Department of Chemical Engineering, Technical University of Denmark) for allowing us to use ICAS for the solvent design section of this study.