Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules.
A novel correlation is introduced for predicting impact sensitivity of a variety nitroheterocyclic molecular types, such as nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles and nitropyrimidines. This approach is based on elemental composition and two structural parameters of C(a)H(b)N(c)O(d) nitroheterocyclic energetic compounds. The results for mentioned compounds are compared with complex neural networks computations which use compositional and topological descriptors. Root mean square (rms) of deviation of different nitroheterocyclic molecules including nitropyridines, nitroimidazoles, nitropyrazoles, nitrofurazanes, nitrotriazoles and nitropyrimidines are 58 and 71cm for new correlation and neural networks computations methods, respectively.
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
Pouretedal
Hamid Reza
HR
Semnani
Abolfazl
A
D053834:Explosive Agents / Q000737:chemistry*; D016571:Neural Networks, Computer; D009574:Nitro Compounds / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D053834:Explosive Agents; D009574:Nitro Compounds