The DFT study on racemisation of atropisomeric biaryls

Abstract

The process of racemisation of atropisomeric biaryls was modelled by means of DFT calculations at an advanced B3LYP/6-31G* theoretical level. Thus, the detailed protocol of determination of the racemisation rate presented herein provides a practical prediction tool for elucidation of the configurational stability of atropisomers.

Keywords

• Biaryls
• Activation energy
• Racemisation half-time
• Atropisomeric compound
• Rotation barrier
• Racemisation path
• DFT