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.

An inexpensive straightforward approach to direct oxidative twofold C-H arylation of 1,4-naphthoquinone catalyzed by readily available Br?nsted acids was developed. Under the simple and easily achievable reaction conditions, electron-rich aromatics undergo Friedel-Crafts type functionalization to furnish 2-arylonaphthoquinones in good yields. The attempt to rationalize the scope and limitation of the approach based on desktop PC DFT calculation and reactivity indexes theory was taken up.