Review of the establishment of nitro group charge method and its applications.
On the basis of our previous work, a new approach, nitro group charge method (NGCM) is established and applied to understand, evaluate and predict the properties of nitro compounds or explosives, including molecular stability, impact sensitivity and nitrating reaction. At first, the more negative nitro charges (QNitro) correspond to the more stable nitro compounds. Secondly, for all nitro explosives in which the RNitro bond is the weakest, QNitro can be regarded as a structural parameter to assess and predict the impact sensitivity. The more negative QNitro means the higher H50. Thirdly, the conditions, the velocities and the products' occurrence ratios of some nitrating reactions can be approximately evaluated and compared using NGCM: the more negative QNitro corresponds to the easier and the faster reaction, and the higher occurrence ratio. Meanwhile, this idea of using charges on common atoms or groups to investigate related properties can be generalized to some other systems such as azide explosives.
Zhang
Chaoyang
C
Laboratory of Material Chemistry, Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang, Sichuan 621900, PR China. zcy19710915@yahoo.com.cn
D001386:Azides / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D002623:Chemistry Techniques, Analytical; D006859:Hydrogen / Q000737:chemistry; D009574:Nitro Compounds / Q000032:analysis* / Q000737:chemistry*; D012680:Sensitivity and Specificity
D001386:Azides; D009574:Nitro Compounds; D002244:Carbon; D006859:Hydrogen