title: Two dominant factors influencing the impact sensitivities of nitrobenzenes and saturated nitro compounds.
abstract: The factors governing the impact sensitivity (H(50)) of nitrobenzenes and saturated nitro compounds were studied. It was observed that the oxygen balances (OB(100)) and nitro group charge (Q(NO2)) are two important factors influencing the stability of these nitro compounds. Employing the square of nitro group charge (Q(NO2)2) and OB(100) as the parameters, a good quantitative model was built for predicting H(50) of the above two sorts of nitro compounds. The predictive ability of the model was assessed by the cross-validation method (i.e., leave-one-out cross-validation). The cross-validation result shows that the model is significant and stable, and the predicted accuracy is within 0.21 m. This quantitative model may be a useful tool for the design of high-energy-density materials.
authors.affiliation: School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, 411201, People's Republic of China. czcao@hnust.cn
authors.forename: Chenzhong
authors.initials: C
authors.lastname: Cao
authors.forename: Shuo
authors.initials: S
authors.lastname: Gao