The full reactive atmospheric oxidation
profile of peroxyacetic
acid under high NO conditions was examined using electronic structure
calculations at various levels of theory. The three pathways resulting
from the reaction of peroxyacetic acid with the hydroxyl radical were
(1) addition of OH to the central carbon, (2) abstraction of the acidic
hydrogen, and (3) abstraction of the methyl hydrogen. These pathways
were followed to terminal product steps, the major products being
acetic acid for pathway 1 and formaldehyde for pathways 2 and 3