A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities.

Density functional theory (DFT) calculations (B3LYP and M06) have been utilized to study a newly reported Heck-type reaction that uses an allylic or alkenyl alcohol as substrate and palladium as catalyst in the form of a chelate with a chiral pyridine oxazoline (PyrOx) ligand. The reaction not only...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 136; no. 3; pp. 986 - 999
Main Authors:	Yanfeng Dang, Shuanglin Qu, Zhi-Xiang Wang, Xiaotai Wang
Format:	Article
Published:	American Chemical Society 1/22/2014
Subjects:	Computational mechanics Heck reaction Density functional theory Regioselectivity (Chemistry) Enantioselective catalysis Palladium catalysts Oxazoline synthesis Pyridine
Online Access:	View this record in EBSCOhost