Scheme 5: Density functional theory (DFT) calculations.

A Possible reaction mechanisms for two competing products. B Intermediate IV with different anions. C Density functional theory (DFT) to study the reaction pathway at the PBE0-D3BJ/Def2-TZVP, SMD (toluene)//PBE0-D3BJ/Def2-SVP, 373.15 K level of theory.