Abstract
A first principle study of the cross-coupling reaction between 3-chloro-6-iodopyridazine and triphenylbismuth under palladium catalysis has been carried out. The approach selected for this investigation is the density functional theory within the framework of the PBE0 and B3LYP hybrid exchange-correlation functionals, with and without including empirical corrections for the dispersion forces at the GD3 level. For this reaction, a three-step mechanism including an oxidative addition, a transmetalation and a reductive elimination has been proposed. All intermediates and transition states have been fully characterized. The energy profile is deduced in gas phase and in solvent. Calculations suggest that the oxidative addition is the rate-determining step for the entire cross-coupling reaction.