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

作　　者：LI Bu-Tong LI Lu-Lin ZHOU Quan-Bao 

机构地区：[1]School of Chemistry and Materials Science,Guizhou Education University,Guiyang 550018,China [2]Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation,East China University of Technology,Nanchang 330013,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第7期1266-1270,共5页结构化学（英文）

基　　金：supported by the Natural Science Foundation of Guizhou Education University(Nos.14BS017 and 2019ZD001);the Natural Science Foundation of Guizhou Province(No.QKHPTRC20185778-09)。

摘　　要：Nitro and amino groups were introduced into piperidine skeleton to design derivatives of piperidine(labeled asα,β1,β2,β3,γandδ).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,δhas comparable detonation character with that of RDX and HMX and can be the candidate of high-energy-density compounds(HEDCs).

关 键 词：piperidine derivatives high-energy-density compounds detonation performance 

分 类 号：TQ560.1[化学工程—炸药化工]