Density Functional Theory Study of the Reductive Removal of Epoxide Oxygen From Small Polycyclic Aromatic Hydrocarbon Surface

ABSTRACT The conductivity of graphene oxide is significantly increases when it is reduced, and oxygen is removed. In this study, the mechanism of deoxygenation of the epoxide sites of small polycyclic aromatic hydrocarbons (PAHs) with triphenylphosphine (PPh 3 ) was investigated using DFT. When PPh 3 attacks the epoxide oxygen, the carbon–oxygen bond is immediately cleaved by electron transfer, and the oxygen is then abstracted to form triphenylphosphine oxide. The reaction was found to be single‐step and different from that of three‐membered ring ethers, which are not bound to PAHs. The activation energy for deoxygenation is approximately 20 kcal/mol, and the reaction is exothermic.