“…The EPM of ANT and 9,10-ANTQ in Figure a,f shows that ANT has the highest electron density in its outer C–C double bonds and that the external rings in 9,10-ANTQ have a relatively higher electron density than the center ring. The higher electron density in the outer C–C double bonds in ANT is attributed to the migrating sextet. , Photochemical reactions with ozone, nitrite, and/or water provide an initial source of atmospheric ROS, e.g., O 2 , OH • , and O 2 •– , which can subsequently oxidize PAH and form more ROS. ,,,,,,, Due to the involvement of ROS reported in previous studies and the significance of Clar’s rule in predicting the reactivity of PAH, the photooxidation of ANT into 9,10-ANTQ can be explained by the proposed reaction schemes in Scheme . In these reactions, an ROS oxidizes ANT at the 9,10 position, which results in the formation of a second π-sextet.…”