Computational studies of SmI2-mediated radical reactions

SmI2 介导的自由基反应的计算研究

• 批准号: 2279391
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2279391
• 关键词: Computational; studies; SmI2; mediated; radical

The future of molecular manufacture will see the integration of computational and synthetic processes become more prominent - this emerging area encompasses the generation of molecular understanding and design through the use of computational guided methods such as density functional theory (DFT). This thesis will look at how we can use DFT to aid mechanistic understanding of SmI2-mediated radical reactions in order to further advance the synthetic capabilities of SmI2.

分子制造的未来将看到计算和合成过程的集成变得更加突出--这一新兴领域包括通过使用密度泛函理论(DFT)等计算指导方法来产生分子理解和设计。本论文将着眼于如何利用密度泛函理论从机理上理解SmI2介导的自由基反应，从而进一步提高SmI2的合成能力。