A Quantum Chemistry Investigation on the Mechanisms of Ozonolysis of Crylic Acid
The reaction mechanism between ozone molecule and crylic acid has been studied using the density functional theory(DFT) methods. The geometries of all the stationary points involved in the reaction are completely optimized by the MPW1K/6-31+G(d,p) level of theory. The relative energy obthained at the MPW1K/6-31+G(d,p) level of theory are further refined with the zero point energy correction(ZPE). The geometries and energy for stationary points are validated by the MPWB1K/6-31+G(d,p) level of theory and the BHandHLYP/6-31+G(d,p) level of theory. In addition, all the transition states and intermediates are verified by the frequency analysis calculations. The results indicate that ozone reacts with crylic acid feasibly because of the low barrier on its energy profile.. And OH yields can be product in a variety of reaction channels. Beside, there will be two isomers of COOHHCOO radicals produced from the decomposition of different transition states. The isomers have their own reaction pathways. And syn-COOHHCOO has higher activation energies and can decomposes OH radicals.