title: Two important factors influencing shock sensitivity of nitro compounds: Bond dissociation energy of X-NO2 (X = C, N, O) and Mulliken charges of nitro group.
abstract: DFT/BLYP/DNP is employed to calculate bond dissociation energy of X-NO(2) (X = C, N, O) and Mulliken charges of nitro group of 14 kinds of nitro compounds, and partial least squares approximation is applied to linearly fit their shock initiation pressure (p(90%,TMD)). It is found that the fitted values are in good agreement with the experimental shock initiation pressures. The fitted model is used to predict the shock initiation pressures of two kinds of explosives, TNB and TNETB. The predictive values are in accordance with experimental ones. It reflects that bond dissociation energy of X-NO(2) (X = C, N, O) and Mulliken charge of nitro groups may be the important factors influencing the shock sensitivity of nitro compounds. On the basis of the fitted model, bond dissociation energy of X-NO(2) (X = C) and Mulliken charges of nitro groups of another 14 kinds of heterocyclic nitro compounds are in consideration to predict shock sensitivity. This work is meaningful in further understanding the shock mechanism and helpful to the design and synthesis of novel energetic materials.
authors.affiliation: School of Mechano-Electronic Engineering, Beijing Institute of Technology, Beijing 100081, PR China.
authors.forename: Bisheng
authors.initials: B
authors.lastname: Tan
authors.forename: Xinping
authors.initials: X
authors.lastname: Long
authors.forename: Rufang
authors.initials: R
authors.lastname: Peng
authors.forename: Hongbo
authors.initials: H
authors.lastname: Li
authors.forename: Bo
authors.initials: B
authors.lastname: Jin
authors.forename: Shijin
authors.initials: S
authors.lastname: Chu
authors.forename: Haishan
authors.initials: H
authors.lastname: Dong
mesh_terms: D005107:Explosions; D053834:Explosive Agents / Q000737:chemistry*; D006571:Heterocyclic Compounds / Q000737:chemistry; D009574:Nitro Compounds / Q000737:chemistry*; D011312:Pressure; D013816:Thermodynamics; D014301:Trinitrobenzenes
chemical_list: D053834:Explosive Agents; D006571:Heterocyclic Compounds; D009574:Nitro Compounds; D014301:Trinitrobenzenes