Theoretical study on mechanism of the gas-phase pyrolytic reaction of ethyl-2-pyridine sulfonate

摘要

The gas-phase pyrolytic reaction of ethyl-2-pyridine sulfonate has been investigated using density functional theory method. The results obtained show that the process for the gas-phase pyrolysis of ethyl-2-pyridine sulfonate occurs via an intimate ion-pair transition state, where the β-hydrogen atom of ethyl carbocation facilitates C–O bond cleavage, and the cleavage of C–O bond is rate determining. The activation energy (corrected by zero-point energy) in first step obtained at B3LYP/6-311+G(2d,p) level was 140.980 kJ mol~(-1), which was closely in accordance with the available experimental data. The relative error is -3.88%.