Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT

Mohammad Mazharol Hoque, , &
This study represents a theoretical investigation of the coupling reaction between isoindoline-1, 3-dione (phthalimide) and aroyl chloride. Firstly, density functional theory (DFT) was employed to explore the structural insights of the coupled product 5, 6-diaroyl isoiondoline-1, 3-dione. The dispersion corrected functional ωB97X-D was applied to determine the transition states of the coupling reaction in the gas phase and in the solution phase by the SMD solvation model. In two-step mechanism, the calculated results indicate that...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.