标题:Theoretical study on a novel high-energy density material 4,6,10,12-tetranitro-5,11-bis(nitroimino)2,8-dioxa-4,6,10,12-tetraaza-tr icyclo[7,3,0,0(3,7)] dodecane
作者:Jin, Xinghui; Hu, Bingcheng; Lu, Wei; Gao, Sijing; Liu, Zuliang; Lv, Chunxu
作者机构:[Jin, Xinghui; Hu, Bingcheng; Gao, Sijing; Liu, Zuliang; Lv, Chunxu] Nanjing Univ Sci & Technol, Sch Chem Engn, Nanjing 210094, Jiangsu, Peoples R Chi 更多
通讯作者:Hu, B
通讯作者地址:[Hu, BC]Nanjing Univ Sci & Technol, Sch Chem Engn, Nanjing 210094, Jiangsu, Peoples R China.
来源:RSC ADVANCES
出版年:2014
卷:4
期:13
页码:6471-6477
DOI:10.1039/c3ra46107f
摘要:A novel high-energy density material (HEDM) 4,6,10,12-tetranitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,03,7] dodecane was designed and studied by a density functional theory (DFT) method. The geometric structure and thermodynamic properties were investigated at the B3LYP/6-31G (d,p) level. The heat of formation (HOF) and detonation properties were predicted by isodesmic reactions and Kamlet-Jacobs equations. The bond dissociation energy (BDE) and impact sensitivity were also studied to give a better understanding of its chemical and physical properties. The calculated results indicate that 4,6,10,12-tetranitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo [7,3,0,0(3,7)] dodecane belongs to the P (1) over bar space group, with cell parameters Z = 2, a = 13.554 angstrom, b = 8.552 angstrom, c = 15.575 angstrom, alpha = 70.638 degrees, beta = 29.515 degrees and gamma = 82.702 degrees. In view of the heat of formation (HOF, 530.36 kJ mol(-1)), detonation velocity (D, 9.72 km s(-1)), detonation pressure (P, 45.12 GPa), bond dissociation energy (BDE, 109.85 kJ mol(-1)) and impact sensitivity (h(50), 20.79 cm), it is predicted that 4,6,10,12-dinitro-5,11-bis(nitroimino)-2,8-dioxa-4,6,10,12-tetraaza-tricyclo[7,3,0,0(3,7)] dodecane could be considered as a potential candidate high-energy density compound.
收录类别:EI;SCIE
WOS核心被引频次:15
资源类型:期刊论文
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