A simple approach for predicting impact sensitivity of polynitroheteroarenes.
A new method has been introduced to predict impact sensitivity of different types of polynitroheteroarenes which can include nitropyridine, nitroimidazole, nitropyrazole, nitrofurazane, nitrooxadiazole, nitro-1,2,4-triazole, nitro-1,2,3-trazole and nitropyrimidine explosives. The model is based on the number of carbons and hydrogens as well as specific structural parameters that can increase or decrease impact sensitivity. The new method has been applied to 67 polynitroheteroarenes which have different structural parameters. The predicted results are compared with outputs of recent calculated results of complex neural network. The root mean squares (rms) of deviations of different polynitroheteroarenes are 36 and 66 cm for the new and neural network methods, respectively. The novel model also predicts good results for some miscellaneous nitroheterocyclic explosives and several new synthesized polynitroheteroarenes compared to experimental data.
Keshavarz
Mohammad Hossein
MH
Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
Zali
Abbas
A
Shokrolahi
Arash
A
D005107:Explosions; D053834:Explosive Agents / Q000737:chemistry*; D006573:Heterocyclic Compounds, 1-Ring / Q000737:chemistry*; D008422:Materials Testing / Q000379:methods*; D008962:Models, Theoretical; D016571:Neural Networks, Computer; D009574:Nitro Compounds / Q000737:chemistry*; D009581:Nitrofurans; D009593:Nitroimidazoles; D010069:Oxadiazoles; D011720:Pyrazoles; D011725:Pyridines; D011743:Pyrimidines; D013329:Structure-Activity Relationship; D014230:Triazoles
D053834:Explosive Agents; D006573:Heterocyclic Compounds, 1-Ring; D009574:Nitro Compounds; D009581:Nitrofurans; D009593:Nitroimidazoles; D010069:Oxadiazoles; D011720:Pyrazoles; D011725:Pyridines; D011743:Pyrimidines; D014230:Triazoles