Theoretical study of Kumada reactions on the formation mechanism ofseveral p-carborane compounds

Cross-coupling is one of the most significant and extensively utilized methods in chemistryfor linking two organic substrates using a metal catalystIn this method, two active groups (suchas aryl or alkyl) are connected to each other via an alkyl radical or another reactive group.Kumada cross-coupling [۱-۳] is a specific type of cross-coupling that uses magnesium as acatalyst and connects an aryl group with another aryl or alkyl group. Carboranes are boron-richcompounds that have been synthesized through various cross-coupling reactions and hydrogenactivation. Due to their unique chemical properties, these compounds are used as new ligands inmetal catalysts in various fields of advanced chemistry. For example, in cross-coupling reactions,carboranyl ligands can serve as alternatives to phosphines in palladium and nickel catalysts.Herein, we have investigated the feasibility of obtaining heteroaryl derivatives of carboranesthrough Pd-catalyzed B–C cross-coupling reactions involving various organozinc heterocycle(See Scheme ۱,). The molecular structures of the compounds studied here, such as reactants,transition states, intermediates and products, have been optimized using the Cam-B۳LYP-D۳method in conjunction with the def۲-SVP in solution. The Gaussian ۰۹ (revision-D) programpackage is used for all quantum mechanical calculations. Based on the optimized structuresobtained during the solution process,single point energies are determined using the IEF-PCM ofthe CamB۳LYP-D۳/def۲-TZVP//Cam-B۳LYP-D۳/def۲-SVP theoretical level. As seen in.

کلیدواژه ها:

Cross-coupling reactions ، Kumada reaction ، DFT calculations ، Palladium