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）.
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）.
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)
