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含能材料  2014 

六苄基六氮杂异伍兹烷的晶体结构及分子结构

DOI: 10.3969/j.issn.1006-9941.2014.03.013

Keywords: 分析化学,六苄基六氮杂异伍兹烷(HBIW),表征,晶体结构,核磁共振(NMR)

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Abstract:

用X-射线单晶衍射仪和超导核磁共振仪研究了六苄基六氮杂异伍兹烷(HBIW)的晶体结构和分子结构特征。分别在氘代氯仿、氘代丙酮及氘代二甲基亚砜溶液中研究了HBIW的核磁谱图特征。用一维(1HNMR,13CNMRand15NNMR)及二维(gHSQCandgHMBC)NMR技术进行了HBIWNMR信号的全归属。结果表明,HBIW的晶体属于正交晶系,空间群为Pca2(1),晶胞参数为:a=0.10724(2)nm,b=0.37001(7)nm,c=0.20476(4)nm,α=β=γ=90°,V=8.125(3)×103nm3,Z=4,Dc=1.159g·cm-3,F(000)=3024。由高场到低场,HBIW的1HNMR化学位移依次归属为桥头CH、六元环相连的CH2、五元环相连的CH2、六元环内CH和苯环CH。13CNMR化学位移依次归属为五元环相连的CH2、六元环相连的CH2、六元环内CH、桥头CH和苯环C。五元环和六元环中N的化学位移分别为-317.0和-297.1。

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