γ—六硝基六氮杂异伍兹烷的晶体结构  

Crystal Structure of γ- Hexanitrohexaazaisowurtzitane

作　　者：欧育湘[1] 贾会平[1] 陈博仁[1] 徐永江[1] 王才[1] 潘则林[1] 

机构地区：[1]北京理工大学化工与材料学院,北京100081

出　　处：《化学学报》1999年第4期431-436,共6页Acta Chimica Sinica

基　　金：国防科工委国防预研基金资助课题

摘　　要：合成了六硝基六氮杂异伍兹烷(HNIW),用溶剂缓慢挥发法制得了γ-HNIW的单晶,以X射线衍射仪测定了晶体结构,属于单斜晶系,空间群P2_1/n.晶胞参数为:a=1.3213(11)nm,b=0.8161(6)nm,c=1.4898(4)nm;β=109.168(9)°;Z=4;V=1.5175(4)nm^3.D_c=1.918g/cm^3,D_m=1.92g/cm^3.最终偏离因子R=0.0360.Hexanitrohexaazaisowurtzitane (HNIW) was synthesized by a three - step reaction: condensation of benzylamine with glyoxal, debenzylation of condensation product, and nitrolysis of debenzylation product. The obtained nitrolysis product is α - HNIW which was identified by IR, 1H NMR, 13C NMR, MS(CI) and elemental analysis. Dissolving the α- HNIW in an appropriate solvent followed by evaporating the solvent slowly to a certain extent at a fked temperature gave single crystals of γ- HNIW( identified by FTIR, FIR and LR spectra) . HNIW consists of a rigid isowurtzitane cage with a nitro group attached to each of the six bridging nitrogens within the cage. This cage polycyclic nitramine is characterized by high strain, high enthalpy of formation and high density. The crystal structure was determined by X - ray diffractomer. The crystal belongs to monoclinic system and space group P21/n with parameters: a = 1.3213(11)nm, b =0.8161(6)nm, c = 1.4898(4)nm, β= 109.168(9)°, Z = 4, V =1.5175(4)nm3. Dc = 1.918g/cm3, Dm = 1.92g/cm3. Final R = 0.0360mm-1; S=0.938; (△ρ)max = 344e/nm3, (△ρ)min = - 193e/nm3. In this paper, the configuration of γ - HNIW and its cell paking are shown, and the isotropic thermal parameters, bond lengths and bond angles of HNIW are reported.

关 键 词：六硝基 六氮杂异伍兹烷 晶体结构 HNIW 含能材料 

分 类 号：O626[理学—有机化学] TQ560.1[理学—化学]