含能材料2012，Vol.20Issue(5)：528-533,6.DOI:10.3969/j.issn.1006-9941.2012.05.003
新型高氮含能叠氮化物的分子设计与理论研究
Molecular Design and Theoretical Study on Novel High-nitrogen Energetic Azido Compounds
摘要
Abstract
Seven high-nitrogen energetic compounds were devised:C( N3 )4,B( N3 )3,N( N3 )3 ; CC( N3 )4,BN( N3 )4,NN( N3)4 and CC( N3 )6,which are structurally similar to CH4,BH3,NH3 and C2H4.The molecular geometries,IR spectra,bond order and frontier orbital energies of these compounds were obtained at B3PW91/6-311 + G(d) level of theory.The calculated results show that they were stable on the related potential energy surface.The theoretical spectrum agreed well with the experimental value.According to the results of bond orders,we could predict that the possible primary decomposition reactions of the title compounds may be the elimination of azido group or the center bond breaking.The heat of formation,density and detonation performance of the above compounds were obtained.These results indicate that almost all titled compounds have potential applications in the field of high energy density materials.关键词
物理化学/叠氮化合物/高氮化合物/生成热/爆速/爆压Key words
physical chemistry/ azide compound/ high nitrogen compound/ heat of formation/ detonation velocity/ detonation pressure分类
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满田田,牛晓庆,张建国,王颖,张同来,周遵宁..新型高氮含能叠氮化物的分子设计与理论研究[J].含能材料,2012,20(5):528-533,6.基金项目
State Key Laboratory of Science and Technology (No.QNKT11-06 & YBKT10-03),the Program for New Century Excellent Talents in University (No.NCET-09-0051) （No.QNKT11-06 & YBKT10-03）
