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Theoretical studies on heats of formation, detonation properties, and bond dissociation energies of monofurazan derivatives
Author(s) -
Zhang Xiaowen,
Zhu Weihua,
Xiao Heming
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22283
Subject(s) - detonation , bond dissociation energy , chemistry , standard enthalpy of formation , computational chemistry , density functional theory , dissociation (chemistry) , group (periodic table) , organic chemistry , explosive material
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 N 3 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 NF 2 group is very helpful for enhancing the detonation performance for the furazan derivatives, but the case is quite the contrary for the CH 3 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 NO 2 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