A theoretical study of the reaction between NH2 and HO2
Résumé
It has been proposed that the reaction NH2 + HO2 → NH2OOH* → H2N-O2H‡ → HNO + H2O might play an important role in the photooxidation of ammonia. To see if this is feasible, we have carried out ab initio calculations of the energies of the species involved. Our most accurate results show that the energy difference between the cis-NH2OOH addition complex and the transition-state complex is very large (more than 60 kcal·mol-1) and that the energy difference between the reactants and the transition state is approximately 16 kcal·mol-1. It would therefore appear that, as a channel in the photooxidation of ammonia, this reaction will not be significant. © 1987 American Chemical Society.