Density functional theory study on the reaction of triazol-3-one with nitronium: direct nitration versus acidic group-induced nitration

Abstract

Herein, an unexpected induction effect derived from the coexisted acid group (NO3− and/or HSO4−) was proposed. The impact of the induction effect and the resulted enhanced catalytic effect on the nitration of TO was systematically demonstrated.

Assembly of three new POM-based Ag(I) coordination polymers with antibacterial and photocatalytic properties

“…It is noteworthy that nitration happens to compound 2 during the hydrothermal condition, which is quite rare [38][39][40][41]. The Ag1 shows a four-coordinated "sunken square-planar" geometry, coordinated by two N atoms from two nitrified Hbiim-NO 2 ligands and two O atoms from two PW 12 anions.…”

The application of nitrogen oxides in industrial preparations of nitro compounds

“…Nitration reactions to form C‐N bonds have been widely used for the preparation of nitro compounds in numerous areas of applied research . Owing to the widespread presence of nitro compounds in pharmaceuticals, natural products, organic intermediates, catalysts, and high energy density materials, the application of this process has been exceptionally broad. However, based on the principles of green chemistry, most industrial nitration processes are less environmentally‐friendly because they use nitric acid, nitrates, and nitrous esters as nitrating agents .…”

Impact of the acidic group on the hydrolysis of 2-dinitromethylene-5,5-dinitropyrimidine-4,6-dione

“… 12 Such induction/promotion of HSO 4 − was also illustrated in the nitration of triazol-3-one (TO). 13 Moreover, the impact of the solvent effects of the mixed acids on nitration was also studied. 12 Koleva et al 14 suggested that formamide as well as dimethylsulfoxide (DMSO) may be used as a model solvent for the nitration in the mixed acids system.…”