The substituted arynes, an imine compound, and atmospheric CO2 have been considered as the starting materials in a theoretical study of a CO2 transformation to N-containing heterocycles. Functional groups show substantial effects on the studied mechanisms. The obtained results show that Mechanism A, in which the imine compound is added to arynes, is the most probable mechanism. Kinetic studies are performed by the energetic span model. The transition stats of Step 1 and the corresponding intermediates are the turnover-frequency determining transition state (TDTS) and turnover-frequency determining intermediate (TDI), respectively. Also, electron localization function (ELF) analyses reveal that the electron densities of developing monosynaptic basins on the carbon atom (V[C]) at the transition state show a good linear correlation with the calculated energy values of TDTS. Electron-withdrawing and electron-releasing characters of the substituents affect the TDTS energy values.

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