A Novel Mechanism for Nitric Oxide Production in Nitroalkyl Radicals that Circumvents Nitro-Nitrite Isomerization.

In this study, we present a novel mechanism for NO loss from nitroalkyl radicals that circumvents the traditional higher-energy nitro-nitrite isomerization. We characterize the intrinsic reaction coordinate at the B3LYP/6-311++g(3df,2p) level of theory and calculate the transition-state energies using the G4 composite method; the subsequent dynamics en… CONTINUE READING