Citation: Bu-Tong LI, Lu-Lin LI, Quan-Bao ZHOU. Are the Nitro- and Amino-substituted Piperidine High-energy-density Compounds?[J]. Chinese Journal of Structural Chemistry, ;2020, 39(7): 1266-1270. doi: 10.14102/j.cnki.0254–5861.2011–2619 shu

Are the Nitro- and Amino-substituted Piperidine High-energy-density Compounds?

a.
School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China
b.
Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, East China University of Technology, Nanchang 330013, China

Corresponding author: Lu-Lin LI, libutong@hotmail.com Quan-Bao ZHOU, quanbao.zhou@outlook.com
Received Date: 25 September 2019
Accepted Date: 13 December 2019

Fund Project: the Natural Science Foundation of Guizhou Education University 14BS017the Natural Science Foundation of Guizhou Education University 2019ZD001the Natural Science Foundation of Guizhou Province QKHPTRC[2018]5778-09

Figures(1)

Nitro and amino groups were introduced into piperidine skeleton to design derivatives of piperidine (labeled as α, β₁, β₂, β₃, γ and δ). Heats of formation (HOFs) are calculated in detail at the B3PW91/6-311+G(d, p) level for these aminonitropiperidines. The results show that all derivatives have negative heats of formation, which were affected by the positions of substituted groups. The molecular stability is estimated and analyzed based on bond dissociation energies (BDE) and characteristic heights (H₅₀). All derivatives designed in this paper are confirmed with lower impact sensitivity than 1, 3, 5-trinitro-1, 3, 5-triazinane (RDX) and 1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocane (HMX). Furthermore, the detonation velocities (D) and the detonation pressures (P) are predicted via the Kamlet-Jacobs equation. In all these molecules, δ has comparable detonation character with that of RDX and HMX and can be the candidate of high-energy-density compounds (HEDCs).
- piperidine derivatives,
- high-energy-density compounds,
- detonation performance
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