Delineating the Roaming and Non-Roaming Pathways for the NO Release in o-Nitrofuran and o-Nitrothiophene

Abstract

The delineation of NO2 roaming and oxaziridine pathways for the NO release is experimentally demonstrated using o-nitrofuran and o-nitrothiophene in lieu of nitrobenzene. The excitation energy dependence of the NO translational energy allows demarcation of the NO2 roaming and oxaziridine pathways above and below 4.66 eV, respectivley. Quantum chemical calculations indicate that the roaming pathway can be accessed following T1/S0 crossing at 4.9 eV which is energetically above the oxaziridine pathway at 4.5 eV.