Quantum-chemistry analysis of electrophilic nitrating agents and nitration processes

摘要

The model benzene nitration was simulated by quantum-chemistry methods. Nitric acid (HNO_3), nitric anhydrid (N_2O_5), nitryl chloride (NO_2Cl) and nitryl flouride (NO_2F) were taken as nitrating agents. Impacts of protic (H_2SO_4) and aprotic (BF_3, AlCl_3) acid catalysis to the nitration reactions (energy aspects) were investigated. The synthesis of a promising nitrating agent dinitrogen pentoxide by the ozonolysis of dinitrogen tetroxide was simulated.