Crystal structure of disordered nanocrystalline α||- quinacridone determined by electron diffraction
Crystal structure of disordered nanocrystalline α||- quinacridone determined by electron diffraction
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DOI：
10.1039/c5ce01855b
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发表时间：
2016-01-01
期刊：
影响因子：
3.1
通讯作者：
Schmidt, M. U.
中科院分区：
文献类型：
--
作者：
Gorelik, T. E.;Czech, C.;Schmidt, M. U.
纳米晶的第二阶段的工业生产的有机颜料喹吖啶酮，其晶体的厚度只有10 nm的三维电子衍射进行了研究。衍射数据显示沿沿着一个方向的强漫散射，表明严重的堆积无序。平均晶体结构由电子衍射数据直接法得到。在II-喹吖啶酮中，分子通过一对氢键连接，从而形成堆叠的分子链，导致层的形成。这些层表现出堆叠无序与人字形和平行排列的混合物，这解释了漫散射。通过色散校正的DFT计算证实了晶体结构。
The nanocrystalline a II-phase of the industrially produced organic pigment quinacridone was studied by 3D electron diffraction of its crystals with a thickness of only 10 nm. The diffraction data showed strong diffuse scattering along one direction indicating severe stacking disorder. The average crystal structure was obtained from electron diffraction data using direct methods. In a II-quinacridone, the molecules are connected by a pair of hydrogen bonds thereby forming molecular chains, which are stacked, resulting in the formation of layers. The layers exhibit a stacking disorder with a mixture of herringbone and parallel arrangements, which explains the diffuse scattering. The crystal structure was confirmed by dispersion-corrected DFT calculations.