Ruifang Li

DFT Study of Iron-Catalyzed[4 + 4] Cycloadditionof 1,3-Dienes: Mechanism and Diastereoselectivity

Abstract The mechanism of diastereoselective [4 + 4] cycloaddition of 1,3-dienes catalyzed by Fe complexes bearing 2-(imino)pyridine (PI) ligands was investigated using density functional theory calculations. The results reveal that the reaction proceeds via diene coordination, o...