The reaction mechanism between N,N-dimethyl acrylamide and carbazole derivatives catalyzed by palladium acetate has been investigated by using density functional theory (DFT) with M06 functional. The computational results indicate that the reaction without catalyst reacts via one pathway with a high energy barrier of 254.57 kJ mol -1 . While the reaction can happen through two approaches to generate the same product with the existence of palladium acetate catalysis. Furthermore, the catalyst is better to depart from the product as a whole part. And the determining step of dominant pathway in the Pd-catalyzed reaction is the formation of C-N bond which has an energy barrier of 137.91 kJ mol -1 . As a result, palladium catalyst not only changes the reaction mechanism, but also decreases the energy barrier significantly which stimulated the reaction well. This study illustrates the reaction mechanism and has a guiding significance for new catalysts designing. Asian Journal of Chemistry; Vol. 29, No. 7 (2017), 1487-1491 Pd(II) center coordinated with styrene and subsequent activated ethylene and finally the acetic acid deprives from the product one by one as well as the palladium atom.In a reaction the palladium catalyst can deprive from product not only as separated acetic acid molecule and palladium atom but also a whole part. To make the reaction mechanism between N,N-dimethyl acrylamide and carbazole derivatives, this article illustrated a theoretical study on Pd-catalyzed reaction between N,N-dimethyl acrylamide and carbazole derivatives.
COMPUTATIONAL METHODSGaussian 09 program [35] was employed for all calculations which based on the fundamental laws of quantum mechanism give numerous of important information. At the very beginning, we studied the reaction with the hybrid B3LYP [36] functional and the effective core potential basis set LANL2DZ [37] for metal element and 6-31G** [38-41] basis set for non-metal elements. Geometries of every molecules are optimized by M06 [42] functional with LANL2TZ [37,43] basis set for palladium atom and 6-31G** basis set for other nonmetal atoms. In this paper, vibration frequencies were calculated to get thermal corrections and identify transition states of every stationary point and the natural bond orbital (NBO) [44,45] analysis was applied to evaluate the Wiberg