The energetics for hydrogen addition to naphthalene cations

Energetics of H-addition reactions to the naphthalene cation are determined using computational chemistry techniques. While most of the reactions have little to no barrier, the shape of the potential energy surfaces favors the formation of the product with the added hydrogen atoms being on adjacent carbons. Thus, while many products will be formed, one expects that the product in which all the hydrogen atoms are added to the same or adjacent rings will be favored over a random distribution of added hydrogen atoms. This has implications on the species that will be formed when polycyclic aromatic hydrocarbons (PAHs) are photolyzed in ices in the interstellar medium ( ISM). Barrierless reactions are consistent with the view that PAHs with extra hydrogens contribute to the 3.4 mu m band.