C_6H_(6-n)(NO_2)_n(n=1-6)结构与性能的理论预测
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摘要
三棱柱烷因其奇特的结构在含能材料方面有重要的应用价值。利用DFT-B3LYP/6-31G**水平上研究了多硝基三棱柱烷的分子几何、红外光谱、热力学性质;设计等键反应计算其生成热;利用K-J估算方程计算了爆轰性能。结果表明,1,2,3,4,5,6-六硝基三棱柱烷的密度ρ、爆速D和爆压p分别为2. 017 g·cm~(-3),9. 94 km·s~(-1)和46. 80 GPa,满足高能量密度化合物的要求。
Prismane has an important application value in energetic materials due to its special structure. B3 LYP/6-31 G** level of DFT has been applied to study the optimized molecular geometries,electronic structures and IR spectra of the polynitroprismanes. And,their heat of formation( Δf Hθ) is evaluated by using the isodesmic reaction. Their thermodynamic functions in the temperature range of 200 ～ 1400 K are calculated on the basis of statistical thermodynamic principles and their detonation performances are predicted by means of the Kamlet-Jacobs equations. The studies show that the density( ρ),the predicted detonation velocity( D) and detonation pressure( p) of 1,2,3,4,5,6-hexanitroprismane are 2. 017 g·cm~(-3),9. 94 km·s~(-1) and 46. 80 GPa,respectively.Detonation performances of 1,2,3,4,5,6-hexanitroprismane fully meet the basic requirement of HEDC.
Prismane has an important application value in energetic materials due to its special structure. B3 LYP/6-31 G** level of DFT has been applied to study the optimized molecular geometries,electronic structures and IR spectra of the polynitroprismanes. And,their heat of formation( Δf Hθ) is evaluated by using the isodesmic reaction. Their thermodynamic functions in the temperature range of 200 ～ 1400 K are calculated on the basis of statistical thermodynamic principles and their detonation performances are predicted by means of the Kamlet-Jacobs equations. The studies show that the density( ρ),the predicted detonation velocity( D) and detonation pressure( p) of 1,2,3,4,5,6-hexanitroprismane are 2. 017 g·cm~(-3),9. 94 km·s~(-1) and 46. 80 GPa,respectively.Detonation performances of 1,2,3,4,5,6-hexanitroprismane fully meet the basic requirement of HEDC.
引文
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[3]Xu W G,Liu W F Lu S X.Theoretical investigation on the heats of formation and the interactions among the azido groups in polyazidoprismanes C6H6-n(CN)n(n=1-6)[J].Mol.Struct.(Theochem),2008(864):80-84.
[4]李彦军,吕剑.笼状化合物五环[5.3.0.02,5.03,9.04,8]十烷及其衍生物结构与性能的理论研究[J].化工新型材料,2016,44(9):90-93.
[5]Wang K,Fu X L,Tang Q F.Theoretical investigations on novel energetic salts composed of 4-nitro-7-(4-nitro-1,2,3-triazol-1-olate)-furazano[3,4-d]pyridazine-based anions and ammonium-based cations[J].Computational Materials Science,2018,146(15):230-239.
[6]黄辉,黄亨建.后CHNO类含能材料的发展思考[J].中国材料进展,2018,37(11):889-895.
[7]李彦军,李春迎.几种新型六氮杂异伍兹烷衍生物结构与性能的理论预测---高能量密度化合物的寻求[J].化学学报,2009,67(13):1437-1446.
[8]张建英.有机笼状化合物的分子设计与性质研究[D].南京:南京理工大学,2013.
[9]Frisch M J,Trucks G W,Schlegel H B.Gaussian 09[CP].Pittsburgh:Gaussian Inc,Pa,2013.
[10]Hehre W J,Pople J A.Abinitio molecular orbital theory[M].New York:New York University Press,1986:12-20.
[11]张熙和,云主惠.爆炸化学[M].北京:国防工业出版社,1989:5-38.