Theoretical study on the direct arylation mechanism of aniline derived carbamates catalyzed by palladium complexes

Abstract

This project will study the mechanism of direct arylation, starting from aniline derived carbamates as the main reagent. The mechanism of the reactions will be investigated by methods based on Density Functional Theory (DFT Density Functional Theory) . Different bases and density functionals will be first tested on proposed mechanisms reported in the literature. By studying and comparing with literature data it will be possible to prove the already proposed mechanism or propose other more likely, in addition to revealing the role of the additives used and the influence of the solvent in the reaction. (AU)