Theoretical study on the microcosmic mechanism of succinic acid dehydration to produce succinic anhydride

Succinic acid dehydration is one of industrial methods to produce succinic anhydride. In this work, density functional theory has been performed to study the microcosmic reaction mechanism of succinic acid dehydration. According to the calculational and analytic results, the microcosmic reaction process is IM1-->TS1-->IM2-TS2-->IM3-->TS3-->P+H2O. Especially, IM3 is a hydrogen-bond compound. The controlling step of the whole reaction is IM3-->TS3-->P+H2O, with its activation energy of 167.17 kJ/mol.