Computational tools for organic synthesis

有机合成计算工具

• 批准号: DP180103047
• 负责人: Prof Elizabeth Krenske
• 金额: $ 12.98万
• 依托单位: The University of Queensland
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Projects
• 财政年份: 2018
• 资助国家: 澳大利亚
• 起止时间: 2018-04-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DP180103047
• 关键词: Computational; tools; organic; synthesis

This project aims to develop new computer modelling techniques with the ability to rapidly identify efficient synthetic routes to target molecules. The barrier heights, reaction energies, and product selectivities of the individual steps in a multi-step synthesis are key factors determining its overall efficiency, and are traditionally determined empirically. Innovative tools for predicting these properties through computer simulations are the expected outcomes of this project. These tools are anticipated to enable target molecules to be accessed more efficiently, with less expenditure of laboratory resources and a lower environmental impact, thereby contributing to an agile and sustainable chemical industry.

该项目旨在开发新的计算机建模技术，能够快速识别目标分子的有效合成路线。多步合成中各个步骤的势垒高度、反应能量和产物选择性是决定其总体效率的关键因素，并且传统上是凭经验确定的。通过计算机模拟预测这些属性的创新工具是该项目的预期成果。预计这些工具将使目标分子能够更有效地获得，减少实验室资源的支出并降低对环境的影响，从而为敏捷和可持续的化学工业做出贡献。