Theoretical prediction of the impact sensitivities of energetic C-nitro compounds.

Autor:	Chang, Shuang-jun, Bai, Hai-long, Ren, Fu-de, Luo, Xiang-cheng, Xu, Jun-Jie
Předmět:	FRONTIER orbitals FORECASTING ELECTRIC potential DENSITY functional theory SURFACE potential ELECTROSTATIC interaction
Zdroj:	Journal of Molecular Modeling; Aug2020, Vol. 26 Issue 8, pN.PAG-N.PAG, 1p
Abstrakt:	In order to design high-energetic and insensitive explosives, the frontier orbital energy gaps, surface electrostatic potentials, nitro group charges, bond dissociation energies (BDEs) of the C–NO2 trigger bonds, and intermolecular interactions obtained by the M06-2X/6-311++G(2d,p) method were quantitatively correlated with the experimental drop hammer potential energies of 10 typical C-nitro explosives. The changes of several information-theoretic quantities (ITQs) in the density functional reactivity theory were discussed upon the formation of complexes. The BDEs in the explosives with six-membered ring are larger than those with five-membered ring. The frontier orbital energy gaps of the compounds with benzene ring are larger than those with N-heterocycle. The models involving the intermolecular interaction energies and the energy gaps could be used to predict the impact sensitivity of the C-nitro explosives, while those involving ΔSS, ΔIF, and ΔSGBP are invalid. With the more and more ITQs, the further studies are needed to seek for a good correlation between impact sensitivity measurements and ITQs for the energetic C-nitro compounds. The origin of sensitivity was revealed by the reduced density gradient method. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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