Theoretical studies on heats of formation,detonation properties,and bond dissociation energies of monofurazan derivatives |
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Authors: | Xiaowen Zhang Weihua Zhu Heming Xiao |
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Affiliation: | Institute for Computation in Molecular and Materials Science, Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China |
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Abstract: | The heats of formation (HOFs) for a series of monofurazan derivatives were calculated by using density functional theory. It is found that the ? CN or ? N3 group plays a very important role in increasing the HOF values of the furazan derivatives. The detonation velocities and detonation pressures of the furazan derivatives are evaluated at two different levels. The results show that the ? NF2 group is very helpful for enhancing the detonation performance for the furazan derivatives, but the case is quite the contrary for the ? CH3 group. An analysis of the bond dissociation energies and bond orders for the weakest bonds indicate that the substitutions of ? CN group are favorable and enhances the thermal stability of the furazan derivatives, but the ? NO2 groups produce opposite effects. These results provide basic information for the molecular design of novel high‐energy density materials. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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Keywords: | Furazan derivatives density functional theory isodesmic reaction heats of formation detonation velocity and pressure bond dissociation energy |
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