Details of ozonolysis of catechol at high temperature and product energy distribution

Abstract

On-the-fly classical dynamics simulation is performed for the post-transition state dynamics of ozonolysis of catechol at an internal (rotational + vibrational) excitation temperature of 1000 K. The results are compared to the same obtained at lower internal temperatures of 400 and 500 K. The product energy distributions are obtained for the products CO₂, H₂O, and CO obtained from the simulations at 400, 500, and 1000 K. O₂ channel, which was an insignificant channel at 400/500 K, becomes one of the major channels at 1000 K. Moreover, the CO₂ channel is seen to follow a different path at 1000 K than at lower temperatures. The potential energy profiles of these new CO₂ and O₂ channels are reported. Center-of-mass translational, rotational, and vibrational energy distributions of the products suggest that the product molecules are significantly hot in all degrees of freedom, and the dynamics is non-statistical.

Graphical abstract

The on-the-fly classical dynamics simulation of the ozonolysis of catechol was done at internal (rotational + vibrational) excitation temperatures of 400, 500, and 1000 K and four product channels namely; CO, CO₂, H₂O, and SCA. At 1000K a different path for the CO₂ channel was observed and an O₂ channel was also observed. The product energy distributions are obtained for the products, CO₂, H₂O, and CO obtained from the simulations at 400, 500, and 1000 K.