Theoretical Exploration on Structural Stabilities and Detonation Properties of Nitrimino Substituted Derivatives of Cyclopropane

作     者：LIU Tao JIA Jin-Zhang LI Bu-Tong GAO Ke 刘涛;贾进章;李步通;高科

作者机构：Department of Basic Teaching Liaoning Technical University Huludao 125105 China College of Safety Science and Engineering Liaoning Technical University Huludao 125105 China Key Laboratory of Mine Thermo-motive Disaster and Prevention Ministry of Education Huludao 125105 China College of Mining and Technology Liaoning Technical University Huludao 125105 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2019年第38卷第5期

页      面：688-694,667页

核心收录：

学科分类：0817[工学-化学工程与技术] 08[工学] 

基　　金：supported by the National Natural Science Foundation of China(51374121) 

主　　题：high energy density compounds cyclopropane derivatives detonation performance atomization reaction 

摘      要：The packed density, detonation velocities, and detonation pressures of a series of cyclopropane derivatives were investigated to look for high energy density compounds. For exploring the possibility of synthesis, the bond order, heats of formation(HOF), bond dissociation energy(BDE), and characteristic height were calculated. Based on our results, A3 has the best detonation characters. Both A1 and A2 showed comparative detonation parameters and compact sensitivity with RDX, and could be regarded as the candidates of high energy density *** the heats of formation and explosive heats rose with the increase of nitrimino groups and the strain energy of three-membered ring. For A1 compound, pyrolysis mechanism might be a mix one(breakages of C–C and N–NO2 bonds). However, for A2 and A3 compounds, the N–NO2 is the trigger bond in explosive reactions. Our results may provide the basic information for further study of this kind of compounds.