Theoretical design of bis-azole derivatives for energetic compounds
Keyu Pu, Linyuan Wang, Jian Liu, Kai Zhong
Abstract
) of the above compounds were obtained. Detonation performances were predicted by the Kamlet-Jacobs equations, and their structures and performances were studied. Furthermore, correlations between the performance parameters and the parent structure of the molecule, the number of substituting group and configuration were summarized, revealing promising potential candidates for high-energy density materials (HEDMs).
Topics & Concepts
AzoleChemistryComputational chemistryCombinatorial chemistryDermatologyAntifungalMedicineEnergetic Materials and CombustionThermal and Kinetic AnalysisRocket and propulsion systems research