Development of an assessment system for decomposition of toxic substances by using computational chemistry

Abstract

Recently, it is required to investigate decomposition of toxic substances emitted to nature in order to avoid environment disruptions. However, we cannot measure rates of reactions for all the compounds since there are enormous numbers of toxic compounds. In order to predict whether or not a toxic compound easily decomposes to others at the environmental conditions, theoretical calculations can play an important rate in calculating information such as activation energies. It is because values are closely related to rates of decomposition of compounds. In the present study, hydrolysis of esters in the acidic conditions was investigated at the B3LYP/6-31G* level of theory. There are many esters which are toxic and widely used in industrial field. Theoretical calculations did not locate any tetrahedral intermediates which many text books adopted as key intermediates. We offered an alternative mechanism which was an activation barrier of 39.2 kcalmol-1. This result is consistent with experiments.