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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Charge-density studies of energetic materials: CL-20 and FOX-7
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Charge-density studies of energetic materials: CL-20 and FOX-7

机译：高能材料CL-20和FOX-7的电荷密度研究

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摘要

Experimental electron densities and derived properties have been determined for the two energetic materials CL-20 (3,5,9,11-tetraacetyl-14-oxo-1,3,5,7,9,11-hexaazapentacyclo-[5.5.3.02,6.04,10.08,12]pentadecane), and FOX-7 (1,1-diamino- 2,2-dinitroethylene) from single-crystal diffraction. Synchrotron data extending to high scattering angles were measured at low temperature. Low figures-of-merit and excellent residuals were obtained. The Hansen & Coppens multipole-model electron density was compared with results from theoretical calculations via structure factors simulating an experiment. Chemical bonding in the molecules is discussed and a topological analysis gives insight especially into the character of those bonds that are thought to play a key role in the decomposition of the molecules. A comparison of theoretical and experimental electrostatic potentials shows no obvious evidence supporting earlier findings on other nitroheterocyclic molecules that electron-density maxima near the C-NO2 bonds mapped on the electron-density isosurface can be correlated with impact sensitivities. For FOX-7 periodic Hartree-Fock calculations were performed to investigate the influence of the crystal field on the electron density distribution.
机译：已经确定了两种高能材料CL-20（3,5,9,11-四乙酰基-14-氧代-1,3,5,7,9,11-六氮杂五环-[5.5.3.02 ，6.04,10.08,12]十五烷）和FOX-7（1,1-二氨基-2,2-二硝基乙烯）的单晶衍射。在低温下测量扩展到高散射角的同步加速器数据。获得了低的品质因数和优异的残差。通过结构模拟实验，将Hansen＆Coppens多极模型电子密度与理论计算结果进行了比较。讨论了分子中的化学键，并且拓扑分析特别是洞悉了认为在分子分解中起关键作用的那些键的特性。理论上和实验上的静电势的比较表明，没有明显的证据支持早期在其他硝基杂环分子上的发现，即在电子密度等值面上绘制的C-NO2键附近的电子密度最大值可以与冲击敏感性相关。对于FOX-7，定期进行Hartree-Fock计算，以研究晶体场对电子密度分布的影响。

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