Prediction of NHC-catalyzed chemoselective functionalizations of carbonyl compounds: a general mechanistic map
Xue Li, Jun Xu, Shijun Li, Lingbo Qu, Zhongjun Li, Yonggui Robin, Donghui Wei, Yu Lan
Abstract
of the E and Nu partners was employed to exactly predict the energy barrier of the chemoselective step in theory. This work provides a guide for determining the general principle behind organocatalytic reactions with various chemoselectivities, and suggests a general application of the reaction index in predicting the chemoselectivity of the nucleophilic and electrophilic reactions.
Topics & Concepts
ChemoselectivityCatalysisMechanism (biology)ChemistryReaction mechanismComputational chemistryCombinatorial chemistryOrganic chemistryPhilosophyEpistemologyN-Heterocyclic Carbenes in Organic and Inorganic ChemistryCatalytic Cross-Coupling ReactionsAsymmetric Hydrogenation and Catalysis