Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of spiro nitramines

The Journal of Physical Chemistry. a
Ling QiuWeihua Zhu

Abstract

Density function theory (DFT) has been employed to study the geometric and electronic structures of a series of spiro nitramines at the B3LYP/6-31G level. The calculated results agree reasonably with available experimental data. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the number of nitramine groups as well as the temperature. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It is found that some compounds with the predicted densities of ca. 1.9 g/cm3, detonation velocities over 9 km/s, and detonation pressures of about 39 GPa (some even over 40 GPa) may be novel potential candidates of high energy density materials (HEDMs). Thermal stability and the pyrolysis mechanism of the title compounds were investigated by calculating the bond dissociation energies (BDE) at the B3LYP/6-31G level and the activation energies (E(a)) with the selected PM3 semiempirical molecular orbital (MO) based on the unrestricted Hartree-Fock model. The relationships between BDE, E(a), and the electronic structures of the spiro nitramines were discussed in detail. Thermal stabil...Continue Reading

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Citations

Dec 14, 2011·Journal of Molecular Modeling·Vikas D GhuleSurya P Tewari
May 28, 2013·Journal of Molecular Modeling·Ting YanHaishun Wu
Apr 3, 2014·Journal of Molecular Modeling·Hari Ji SinghSoumitra Kumar Sengupta
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Jun 1, 2012·Journal of Molecular Modeling·Hui LiuXue-Dong Gong
Jul 16, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Jinhao ZhangQingchun Zhang
Jan 8, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Linyuan WangChunyan Chen
Mar 27, 2020·Journal of Molecular Modeling·Satyendra Gupta, H J Singh
Jan 31, 2017·Environmental Science and Pollution Research International·Waldemar StudzińskiJerzy Gaca
Mar 18, 2008·The Journal of Physical Chemistry. B·Emma TeramaIlpo Vattulainen
Dec 17, 2009·The Journal of Physical Chemistry. a·V D GhuleT Soman
Jun 4, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Jinhao ZhangRufang Peng
Jan 11, 2011·The Journal of Physical Chemistry. a·Gui-xiang WangHe-ming Xiao
Nov 10, 2017·The Journal of Physical Chemistry. a·Yong Pan, Weihua Zhu
Sep 14, 2011·The Journal of Physical Chemistry. a·Fang WangXue-dong Gong
Oct 5, 2007·The Journal of Physical Chemistry. a·Betsy M RiceEdward F C Byrd

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