Understanding the atmospheric fate of triphenylene: The oxidation mechanism initiated by OH radicals

Triphenylene is a four-ring polycyclic aromatic hydrocarbon (PAH) with fully-benzenoid structure. The OH initiated atmospheric oxidation of triphenylene was investigated using quantum chemical calculations at M062X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. The main products are nitro-PAHs and oxygenated PAHs. The overall rate constant of triphenylene reacting with OH radicals at 298 K and 1 atm is 7.17 x 10(-12) cm(3) molecule(-1) s(-1) and its lifetime is 1.66 days, which is longer than those of its isomers. This work helps to analyze the environmental fate and risk of triphenylene and further to build regular degradation profile of PAHs in the atmosphere.

Automated summary

This study investigated the atmospheric oxidation of triphenylene and found that the main products are nitro-PAHs and oxygenated PAHs, which helps analyze the environmental fate and risk of triphenylene.