An ab initio study on the thermal decomposition of γ-thiobutyrolactone

Abstract

The reaction profiles of the two decomposition modes of γ-thiobutyrolactone, named as concerted and consecutive pathways of decarbonylation or decarboxylation, have been explored with the UMP4/6-31G* *//UHF/6-31G* * method. Overall adiabatic energy and enthalpy barriers of the four pathways have been calculated. Decarbonylation leading to CO, C2H4 and CH2S is the main process and decarboxylation leading to COS and C3H6 is the minor process in both adiabatic energy and enthalpy.