Author/Authors :
Kap?on، Katarzyna نويسنده Department of Organic Chemistry, Maria Curie-Sk?odowska University, 33 - Gliniana Street, 20-614 Lublin, Poland , , Demchuk، Oleg M. نويسنده Department of Organic Chemistry, Maria Curie-Sk?odowska University, 33 - Gliniana Street, 20-614 Lublin, Poland , , Pietrusiewicz، K. M. نويسنده Department of Organic Chemistry, Maria Curie-Sk?odowska University, 33 - Gliniana Street, 20-614 Lublin, Poland , , Gilanizadeh، Masumeh نويسنده Department of Chemistry, Faculty of Science, Urmia University, Urmia 5756151818, Iran , , Zeynizadeh، Behzad نويسنده ,
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.
