Hirshfeld surfaces in molecular crystals: Revolutionary tools for crystal engineers

赫什菲尔德在分子晶体中的表面：晶体工程师的革命性工具

• 批准号: DP0559299
• 负责人: Prof Mark Spackman
• 金额: $ 22.89万
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2005
• 资助国家: 澳大利亚
• 起止时间: 2005-04-03 至 2008-06-24
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP0559299
• 关键词: Hirshfeld; surfaces; molecular; crystals; Revolutionary

Crystal engineering is an exciting modern branch of chemistry that seeks to understand intermolecular interactions in the context of crystal packing, and to use this understanding in the design of new materials with desirable physical and chemical properties. This project will considerably extend our already significant contribution to the detailed analysis of intermolecular interactions in molecular crystal structures. It will achieve this by a substantial enhancement of our novel visualization tools, by improving upon current approaches to the analysis of theoretical and experimental crystalline electron distributions for molecular materials, and by ensuring the widespread availability of resulting software to all researchers.

晶体工程是化学的一个令人兴奋的现代分支，旨在了解晶体包装背景下的分子间相互作用，并将这种理解用于设计具有理想物理和化学性质的新材料。这个项目将大大扩展我们在分子晶体结构中分子间相互作用的详细分析方面已经做出的重大贡献。它将通过对我们的新型可视化工具的实质性增强，通过改进现有的方法来分析分子材料的理论和实验晶体电子分布，并通过确保所有研究人员广泛使用所得到的软件来实现这一目标。