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

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 + center dot OH reaction. The calculated results show that p-CH3-C6H4-center dot NH is the key product if T=300-2000 K with branching ratios from 50 % to 36 %. At higher temperatures, p-center dot CH2-C6H4-NH2 prevails with product yield exceeding 34 %. Compared to the C6H5NH2 + center dot OH reaction, the present reaction is slower; however, it is faster than the reactions of toluene and m-toluidine with center dot 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.