Theoretical Study on Nitroso-Substituted Derivatives of Azetidine as Potential High Energy Density Compounds  

作　　者：Bu-Tong LI Lu-Lin YANG Chuan 李步通;李挪琳;杨川

机构地区：[1]School of Chemistry and Materials Science,Guizhou Education University,Guiyang 051008,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第4期643-650,共8页结构化学（英文）

基　　金：supported by the Natural Science Foundation of Guizhou Province(Nos.QKHPTRC[2018]5778-09 and QKHJC[2020]1Y038);the Natural Science Foundation of Guizhou Education University(Nos.14BS017 and 2019ZD001).

摘　　要：At the B3PW91/6-311+G(d,p)//MP2/6-311+G(d,p)level,molecular densities,detonation velocities,and detonation pressures of nitroso substituted derivatives of azetidine with their thermal stabilities were investigated to look for high energy density compounds(HEDCs).It was found that the azetidine derivatives had high heat of formation(HOF)and large bond dissociation energy(BDE).Intramolecular hydrogen bonds were located in three molecules(1,4,and 5),and the molecular stability were improved markedly as well.For 5 and 6,the detonation performances(D=9.36km/s and 10.80km/s,P=44.42GPa and 60.70GPa,respectively)meet requirements as high energy density compounds.This work may provide basic information for further study of title compounds.

关 键 词：high energy density compounds Kamlet-Jacobs equation azetidine derivatives 

分 类 号：O626[理学—有机化学]