title: Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules.
abstract: 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.
authors.affiliation: Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran. mhkeshavarz@mut-es.ac.ir
authors.forename: Mohammad Hossein
authors.initials: MH
authors.lastname: Keshavarz
authors.forename: Hamid Reza
authors.initials: HR
authors.lastname: Pouretedal
authors.forename: Abolfazl
authors.initials: A
authors.lastname: Semnani
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D016571:Neural Networks, Computer; D009574:Nitro Compounds / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D053834:Explosive Agents; D009574:Nitro Compounds