Abstract
The potential energy surface of gas-phase hydrolysis of benzenesulfonyl chloride was calculated by PM3 quantum-chemical method. The structural and energy parameters were calculated for all the intermediates and transition states; activation parameters and the thermodynamic functions of the reaction were determined. The axial orientation of the nucleophilic attack is preferred when the reactive center is attacked by the water molecule occurring at the axis of the C-S bond from the sulfonyl group. Gas-phase hydrolysis of benzenesulfonyl chloride is an exothermic process involving formation of an unstable five-coordinate intermediate. The calculated apparent rate constants and activation parameters of the process are compared with the published data on hydrolysis of benzenesulfonyl chloride in water and aqueous-organic solvents.
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