通过晶体结构的3D打印实现超共轭及后续结构畸变的可视化
Visualization of Hyperconjugation and Subsequent Structural Distortions through 3D Printing of Crystal Structures.
作者信息
Mithila Farha J, Oyola-Reynoso Stephanie, Thuo Martin M, Atkinson Manza Bj
机构信息
Department of Chemistry, Center for Green Chemistry, University of Massachusetts Boston, MA 02125, USA.
Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011, USA.
出版信息
Lett Org Chem. 2016;13(4):272-276. doi: 10.2174/1570178613666160204010454.
BACKGROUND
Structural distortions due to hyperconjugation in organic molecules, like norbornenes, are well captured through X-ray crystallographic data, but are sometimes difficult to visualize especially for those applying chemical knowledge and are not chemists.
METHODS
Crystal structure from the Cambridge database were downloaded and converted to .stl format. The structures were then printed at the desired scale using a 3D printer.
RESULTS
Replicas of the crystal structures were accurately reproduced in scale and any resulting distortions were clearly visible from the macroscale models. Through space interactions or effect of through space hyperconjugation was illustrated through loss of symmetry or distortions thereof.
CONCLUSION
The norbornene structures exhibits distortion that cannot be observed through conventional ball and stick modelling kits. We show that 3D printed models derived from crystallographic data capture even subtle distortions in molecules. We translate such crystallographic data into scaled-up models through 3D printing.
背景
有机分子（如降冰片烯）中由于超共轭作用导致的结构扭曲，可通过X射线晶体学数据很好地捕捉到，但有时对于那些应用化学知识但并非化学家的人来说，很难直观地看到。
方法
从剑桥数据库下载晶体结构并转换为.stl格式。然后使用3D打印机按所需比例打印这些结构。
结果
晶体结构的复制品按比例精确再现，从宏观模型中可以清楚地看到任何由此产生的扭曲。通过空间相互作用或空间超共轭效应通过对称性的丧失或其扭曲得以说明。
结论
降冰片烯结构表现出通过传统球棍模型套件无法观察到的扭曲。我们表明，从晶体学数据导出的3D打印模型能够捕捉到分子中甚至细微的扭曲。我们通过3D打印将此类晶体学数据转化为放大模型。
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