Abstract
The reaction mechanism of the pyrolysis of sulphonyl oximes (CH 3-C6H4-S(O)2O-N=C(H)-C6H4Y), in the gas phase is studied theoretically at HF/3-21G, ONIOM (B3LYP/6-31G**:HF/3-21G) and ONIOM (MP2/631G**:HF/3-21G) levels. All the calculations show that the thermal decomposition of sulphonyl oximes is a concerted asynchronous process via a six-membered cyclic transition state. The activation energies (Ea) predicted by ONIOM (B3LYP/6-31G**: HF/3-21G) method are in good agreement with the experimental results for a series of tosyl arenecarboxaldoximes. Five para substituents, Y = OCH 3, CH3, H, Cl, and NO2, are employed to investigate the substituent effect on the elimination reaction. Linear Hammett correlations are obtained in all calculations in contrast to the experimental finding.
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