A theoretical study of the ligand-controlled palladium-catalysed regiodivergent synthesis of dibenzosilepin derivatives
Xueyuan Yan, Miao Yang, Yuanbin She, Yun‐Fang Yang
Abstract
the 2,1-alkyne insertion is facilitated by the BINAP ligand. The 1,2-alkyne insertion with the BINAP ligand is disfavoured due to the steric repulsion between the phenyl group of the substrate and the naphthalene group of the BINAP ligand. The 2,1-alkyne insertion with the BINAP ligand orients the ligand away from the phenyl group of the substrate, which can avoid steric repulsion.
Topics & Concepts
PalladiumRegioselectivityLigand (biochemistry)ChemistryConjugated systemDensity functional theoryCombinatorial chemistryStereochemistryComputational chemistryCatalysisOrganic chemistryReceptorPolymerBiochemistryCatalytic Cross-Coupling ReactionsCatalytic C–H Functionalization MethodsAsymmetric Synthesis and Catalysis