Computational studies of the CuAAC reaction mechanism with diimine and phosphorus ligands for the synthesis of 1,4-disubstituted 1,2,3-triazoles
Mohammad Abd Al-Hakim Badawi, Ali A. Khairbek, Renjith Thomas
Abstract
The Cu( i )-catalyzed azide-alkyne cycloaddition (CuAAC) reactions with diimine and phosphorus ligands have been studied using DFT calculations in order to understand the effect of the nature of the ligands on the catalytic cycle for the formation of the 1,4-regioisomer.
Topics & Concepts
ChemistryDiimineCycloadditionCombinatorial chemistryAzideCatalysisAlkyneCatalytic cyclePhosphorusStructural isomerComputational chemistryOrganic chemistryStereochemistryClick Chemistry and ApplicationsCyclopropane Reaction MechanismsCarbon dioxide utilization in catalysis