Theoretical study on the mechanism of the gas phase reaction of methoxybenzene with ozone?

RSC Advances Pub Date: 2016-11-29 DOI: 10.1039/C6RA22286B

Abstract

Methoxybenzene (MB), is seen as a potential air pollutant which may cause environmental issues in the troposphere. Nevertheless, our understanding of its gas phase reaction is extraordinarily limited. In this study, the quantum chemical methods [M06-2X/aug-cc-pVDZ//M06-2X/6-31+g(d,p)] and Rice–Ramsperger–Kassel–Marcus (RRKM) theory are utilized in investigating the detailed mechanisms and rate constants for the ozonolysis of MB for the first time. The results show that O3-addition to the methoxy-substituted carbon dominates the entrance channel of MB with ozone and the total rate coefficient of the title reactions is calculated to be 2.67 × 10?21 cm3 per molecule per s at 298 K and 1 atm. The bimolecular rate constants show positive dependence on temperature (200–400 K) and negative dependence on pressure (10?3, 10?2, 10?1 and 1 atm). Moreover, the atmospheric lifetime of MB determined by O3 is available concerning the typical concentration of O3. This work aims to provide reference data for future experimental research on MB.

Graphical abstract: Theoretical study on the mechanism of the gas phase reaction of methoxybenzene with ozone
Recommended Literature