Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine

Abstract

The CCSD(T)//M06-2X/6–311++G(3df,2p) level of theory was used to build the potential energy surface of the p-toluidine + ^•OH reaction. The calculated results show that p-CH₃-C₆H₄-^•NH is the key product if T=300–2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-^•CH₂-C₆H₄-NH₂ prevails with product yield exceeding 34 %. Compared to the C₆H₅NH₂ + ^•OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with ^•OH radicals. The atmospheric lifetime of p-toluidine, 3.7 h, reveals that this compound can be lost quickly and has an insignificant impact on climate change.