Abstract
The reaction mechanism of the ozonation of benzothiophene (BT) and its derivatives was explored by using the density functional theory (DFT) considering the solvation effect in acetonitrile using both the COSMO implicit solvent approach and SMD solvent model with and without D3 corrections. Two pathways are proposed for ozonation of BT. The path through Criegee mechanism was found to be more favorable. Furthermore, we also calculated the ozonation of the derivatives of BT such as dibenzothiophene (DBT) and 4,6-dimethyldibenzothiophene (4,6-DMDBT). The reaction mechanisms of DBT and 4,6-DMDBT are different from that of BT. Based on the activation energies, the reactivity of BT and its derivatives to ozone are in the following order: BT>4, 6-DMDBT>DBT.
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