金属有机框架的拓特征:一个视角
Lawson T Glasby1, Joan L Cordiner1, Jason C Cole2
1Department of Chemical and Biological Engineering, The University of Sheffield, Sheffield S1 3JD, United Kingdom.
概括
拓分析对于理解金属有机框架 (MOFs) 是至关重要的. 软件工具简化了复杂的MOF结构,有助于对其拓配置进行分类,以更好地设计材料.
科学领域:
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
- 计算化学的计算化学
背景情况:
- 金属有机框架 (MOF) 迅速扩展,剑桥结构数据库中有超过12万个结构.
- 拓分析简化了复杂的MOF结构,揭示了对材料设计和合成至关重要的基础连接性.
- 虽然常见的MOF拓很容易识别,但具有多种构件的复杂结构带来了重大的特征化挑战.
研究的目的:
- 突出在MOFs领域拓分析的重要性.
- 对MOF拓分配的现有软件工具进行审查.
- 讨论这些计算工具的方法,局限性和社区采用.
主要方法:
- 在MOF化学中讨论拓分析原理.
- 审查软件包,如ToposPro,MOFid和CrystalNets用于MOF结构简化和拓赋值.
- 在复杂的MOF架构中分析节点和链接器定义挑战.
主要成果:
- 已建立的MOF拓 (例如,fcu,sql,dia) 很容易被分配.
- 复杂的MOF在定义节点和链接器方面存在困难,导致模两可的拓表示.
- 软件工具利用简化和匹配算法将拓描述符分配给MOF结构.
结论:
- 拓分析对于推动MOF研发是不可或缺的.
- 当前的软件工具提供了宝贵的帮助,但有局限性,特别是在复杂的MOF结构.
- 了解和解决这些局限性是更广泛采用和改进MOF设计的关键.
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