NDLI: Computational characterization of 2, 4, 6, 8, 10, 12, 13-heptaazatetracyclo [5.5.1.0$^{3,11}$.0$^{5,9}$]tridecanes as potential energetic compounds

Content Provider	Springer Nature Link
Author	Zhang, Jian ying Wang, Fang Gong, Xue dong
Copyright Year	2013
Abstract	The characters of high density and high heat of formation of cage molecules have attracted a lot of investigations as potential energetic materials. Several such compounds have been synthesized, e.g., octanitrocubane, hexanitrohexaazaisowurzitane (CL-20), and 4-trinitroethyl-2, 6, 8, 10, 12-pentanitrohexaazaisowurtzitane(TNE-CL-20). In the present study, a new cage compound, namely 2, 4, 6, 8, 10, 12, 13-heptaazatetracyclo [5.5.1.0$^{3,11}$.0$^{5,9}$] tridecane (HATT), was proposed. Density functional theory has been employed to study the geometric and electronic structures for a series of nitro derivatives of HATT at the B3LYP/6-31G(d,p) level. Thermodynamic properties derived on the basis of statistical thermodynamic principles are linearly correlated with the numbers of nitro group as well as the temperature. Detonation performance was evaluated based on the calculated densities and heats of formation. It is found that some title compounds have high densities of ca. 1.9 g cm$^{−3}$, detonation velocities over 9.0 km s$^{−1}$, and detonation pressures of about 40.0 GPa and may be novel potential candidates of high energy density compounds (HEDCs). Thermal stability and pyrolysis mechanism of the nitro HATTs were investigated by calculating the bond dissociation energies (BDE). In conjunction with the detonation performance and thermal stability, HATTs with no less than five nitro groups are recommended as the preferred candidates of HEDCs. These results provide basic information for the further studies of cage compounds.
Starting Page	2163
Ending Page	2172
Page Count	10
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2013-02-13
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cage DFT Detonation performance Bond dissociation energy Stability Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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