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.
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The DFT study on racemisation of atropisomeric biaryls Pages 145-152
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Authors: Katarzyna Kapłon, Oleg M. Demchuk, K. M. Pietrusiewicz
Keywords: Activation energy, Atropisomeric compound, Biaryls, DFT, Racemisation half-time, Racemisation path, Rotation barrier
Abstract:
Journal: CCL | Year: 2015 | Volume: 4 | Issue: 4 | Views: 2704 | Reviews: 0