Theoretical Studies on the Thermodynamic Properties and Detonation Performances of Bicyclic Nitramines:TNAD Isomers

作     者：QIU Ling XIAO He-Ming GONG Xue-Dong JU Xue-Hai 

作者机构：Institute for Computation in Molecular and Material Science School of Chemical Engineering Nanjing University of Science and Technology Nanjing 210094 China 

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

年 卷 期：2006年第25卷第11期

页      面：1309-1320页

核心收录：

学科分类：082604[工学-军事化学与烟火技术] 08[工学] 0826[工学-兵器科学与技术] 

基　　金：The project was supported by NNSFC (Nos. 10576030 and 10576016) and the Innovation Project for Postgraduates in the Universities of Jiangsu Province (AD20116) 

主　　题：bicyclic nitramine Hartree-Fock method MP2 method density functional theory thermodynamic properties detonation performances 

摘      要：Ab initio molecular orbital calculations have been performed at Hartree-Fock （HF）, second-order Mrller-Plesset （MP2）, and hybrid density functional theory （DFT） B3LYP levels with 6-31G^＊＊ basis set to investigate the low sensitive explosive trans-1,4,5,8-tetranitro-1,4,5,8- tetraazadecalin （TNAD） and its seven bicyclic isomers. Their molecular geometries, electronic structures, thermodynamic properties, and detonation performances were predicted and compared. The relationships between structures and various properties were discussed in detail. The calculated results agree well with the available experimental data, and suggest that some compounds may be novel potential candidates of high energy density materials （HEDMs） with performances better than TNT （2,4,6-trinitrotoluene） and similar to RDX （1,3,5-trinitro-1,3,5-triazacyclohexane）.