Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering
Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering
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DOI：
10.1021/jp308798u
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发表时间：
2013-01-10
影响因子：
3.3
通讯作者：
Colina, Coray M.
中科院分区：
文献类型：
--
作者：
Abbott, Lauren J.;McDermott, Amanda G.;Colina, Coray M.
一种名为有机分子固有微孔率(OMIMs)的新型材料的设计采用了笨拙的凹形形状，以防止分子有效堆积，从而产生微孔率。这项工作提供了预测的分子模拟和实验广角X射线散射(WAXS)的一系列联苯核不同的端基几何构型的OMIM。所使用的仿真协议的开发是基于对WAXS模式的几种仿真方法的比较。此外，对模拟结构的检查有助于将WAXS特征指定为特定的分子内和分子间距离，使其成为表征这类材料的堆积行为的有用工具。对模拟的分析表明，当分子具有最持久的形状时，OMIM具有更大的微孔率，这需要刚性结构和庞大的端基。这里介绍的模拟协议允许对OMIM和类似的复杂分子进行预测性的合成前筛选，以增强对其结构的了解，并有助于未来的设计工作。
The design of a new class of materials, called organic molecules of intrinsic microporosity (OMIMs), incorporates awkward, concave shapes to prevent efficient packing of molecules, resulting in microporosity. This work presents predictive molecular simulations and experimental wide-angle X-ray scattering (WAXS) for a series of biphenyl-core OMIMs with varying end-group geometries. Development of the utilized simulation protocol was based on comparison of several simulation methods to WAXS patterns. In addition, examination of the simulated structures has facilitated the assignment of WAXS features to specific intra-and intermolecular distances, making this a useful tool for characterizing the packing behavior of this class of materials. Analysis of the simulations suggested that OMIMs had greater microporosity when the molecules were the most shape-persistent, which required rigid structures and bulky end groups. The simulation protocol presented here allows for predictive, presynthesis screening of OMIMs and similar complex molecules to enhance understanding of their structures and aid in future design efforts.