LAUSR

Abstract Pd-NHC type complexes are supposed to have a high degree of participation in ‘C–C’ cross-coupling reactions, so they are commonly used in industry as well as academia. As regards the competition between Hiyama and Suzuki-Miyaura, this research aims to establish a more suitable reaction pathway and cross-coupling mechanism for the formation of certain derivatives of quinoxaline and benzofuran at the Cam-B3LYP-D3 theoretical level. First of all, the 2-phenyl-toluene formation cycle was determined using two specified cross-coupling reactions due to the presence of experimental 2-phenyl-toluene formation data in both Suzuki-Miyaura and Hiyama cross-coupling reactions. The mechanisms for the development of regioselective compounds 2-(2-methoxyphenyl)-6-p-tolylquinoxaline and 2,3-bis (4-chlorophenyle) benzofuran by Suzuki-Miyaura and Hiyama cross-coupling reactions are computationally compared to more suitable reaction pathways and cross-coupling reactions. In particular, our findings are consistent with the Pd-NHC type complex approach to this problem, which is more desirable for the development of regioselective compounds in competition between the various types of cross-coupling reaction mechanisms.