Quantitative structure-property relations for molecular crystals

分子晶体的定量结构-性质关系

• 批准号: DE200101578
• 负责人: Dr Sajesh Thomas
• 金额: --
• 依托单位: The University of Western Australia
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Early Career Researcher Award
• 财政年份: 2021
• 资助国家: 澳大利亚
• 起止时间: 2021-06-01 至 2021-06-01
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DE200101578
• 关键词: Quantitative; structure; property; relations; molecular

Most of the known molecular compounds exist in crystalline form, and their stability and properties depend upon the structure and interactions in crystals. This project aims to develop methods in the field of quantum crystallography to accurately estimate the electronic properties of molecular crystals, their stability, and associated energetics. The outcomes will be directly applicable in the design of new solid-state forms of pharmaceutical drugs with enhanced solubility and efficacy and hence reduced drug dosage. Understanding the electronic properties in molecular semiconductor crystals, and the strategies to tune and control these properties will contribute to future generation electronic device material manufacturing.

大多数已知的分子化合物以晶体形式存在，它们的稳定性和性质取决于晶体中的结构和相互作用。该项目旨在开发量子晶体学领域的方法，以准确估计分子晶体的电子性质、其稳定性和相关能量学。这些结果将直接适用于设计新的固态形式的药物，具有增强的溶解度和功效，从而减少药物剂量。了解分子半导体晶体中的电子性质，以及调整和控制这些性质的策略将有助于下一代电子器件材料的制造。