Interpreting Oxidative Addition of Ph-X (X = CH₃, F, Cl, and Br) to Monoligated Pd(0) Catalysts Using Molecular Electrostatic Potential.

ABSTRACT: A B3LYP density functional theory study on the oxidative addition of halogenobenzenes and toluene to monoligated zerovalent palladium catalysts (Pd-L) has been carried out using the "L" ligands such as phosphines, N-heterocyclic carbenes, alkynes, and alkenes. The electron deficiency of the undercoordinated Pd in Pd-L is quantified in terms of the molecular electrostatic potential at the metal center (V _Pd), which showed significant variation with respect to the nature of the L ligand. Further, a strong linear correlation between ΔV _Pd and the activation barrier (E _act) of the reaction is established. The correlation plots between ΔV _Pd and E _act suggest that a priori prediction on the ability of the

SUBMITTER: Anjali BA 

PROVIDER: S-EPMC6641867 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature