The DFT study on racemisation of atropisomeric biaryls

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 configurati...

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Bibliographic Details
Main Authors: Katarzyna Kapłon, Oleg M. Demchuk, K. M. Pietrusiewicz
Format: Artigo
Language:Inglês
Published: Growing Science 2015-09-01
Series:Current Chemistry Letters
Subjects:
Biaryls
Activation energy
Racemisation half-time
Atropisomeric compound
Rotation barrier
Racemisation path
DFT
Online Access:http://www.growingscience.com/ccl/Vol4/ccl_2015_15.pdf
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