Theoretical investigations of pyridine derivatives as potential high energy density materials
作者： Guozheng Zhao , Ming Lu
DOI: 10.1002/POC.3068
关键词: Standard enthalpy of formation 、 Isodesmic reaction 、 Thermal stability 、 Detonation velocity 、 Molecule 、 Bond-dissociation energy 、 Chemistry 、 Physical chemistry 、 Density functional theory 、 Detonation
摘要: Density function theory has been employed to study pyridine derivatives at the B3LYP/6-31 G(d,p) and B3P86/6-31 G(d,p) levels. The crystal structures were obtained by molecular mechanics methods. heats of formation (HOFs) predicted based on isodesmic reactions. Detonation performance was evaluated using Kamlet–Jacobs equations calculated densities HOFs. thermal stability title compounds investigated bond dissociation energies energy gaps (ΔELUMO−HOMO) predicted. It is found that there are good linear relationships between detonation velocity, pressure, number nitro group. simulation results reveal molecule G performs similar famous explosive HMX D outperforms HMX. According quantitative standard energetics as high density materials, essentially satisfies this requirement. These provide basic information for design novel energetic materials. Copyright © 2012 John Wiley & Sons, Ltd.
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