Related Products of 141-30-0, The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature.141-30-0, Name is 3,6-Dichloropyridazine, molecular formula is C4H2Cl2N2. In a Article£¬once mentioned of 141-30-0
First principle investigations of organobismuth palladium-catalyzed C?C coupling reaction: mechanism, chemoselectivity and solvent effects
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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 141-30-0
Reference£º
Pyridazine – Wikipedia,
Pyridazine | C4H4N1780 – PubChem