title: A simple, fast and convenient new method for predicting the stability of nitro compounds.
abstract: A new method has been proposed to understand and predict the stability of nitro compounds. This method uses the maximum electron densities at the critical points of two N-O bonds of nitro groups (ρ max), and it is more simple and faster than the existing methods and applicable to bigger systems. The correlations between the ρ max and total energy (E), bond lengths (R C-NO2, R N-NO2 and R )-NO2), bond dissociation energy (BDE), and impact sensitivity (h 50) reveal that the molecular stability, which can be reflected by E, R, BDE and h 50, generally decreases with the increasing ρ max. The compound with the larger ρ max is less stable. For the nitrating reaction, the smaller ρ max of the product generally implies the easier and faster reaction and the higher occurrence ratio of the product. Therefore, ρ max can be applied to predict the stability of nitro compounds and the easiness of the nitrating reaction.
authors.affiliation: Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, People's Republic of China.
authors.forename: Xueli
authors.initials: X
authors.lastname: Zhang
authors.forename: Xuedong
authors.initials: X
authors.lastname: Gong
mesh_terms: D004583:Electrons; D015394:Molecular Structure; D009574:Nitro Compounds / Q000032:analysis* / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D009574:Nitro Compounds