Design of New Catalysts and Reagents for Site-Selective Reaction of C-H Bonds

C-H键位点选择性反应新型催化剂和试剂的设计

• 批准号: RGPIN-2019-06290
• 负责人: VanHumbeck, Jeffrey
• 金额: $ 2.48万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=748137
• 关键词: Design; New; Catalysts; Reagents; Site

Organic molecules are typically encased in a layer of carbon-hydrogen (C-H) bonds that are relatively strong and unreactive. There are chemical processes that have the ability to break these bonds and make new bonds between carbon and other elements. However, it is challenging to control such reactions so only a single one of these stable C-H bonds is broken. While there has been good progress using many parallel approaches many, if not most, C-H bonds cannot be broken in a predictable and targeted way. If we had such an ability, it would transform the creation of new organic molecules. From pharmaceuticals and biological probes to polymers and printed electronics, every field of science that requires custom-made organic molecules could benefit from technology such as this. In this proposal, we have identified new strategies that make it possible to predictably react several particular kinds of C-H bonds that were difficult or impossible to selectively target before. We envision that end users ranging from materials scientists working in industry to medical researchers working in academia will benefit from the tools we will provide. Our expertise and focus is in new catalyst development. To maximize the impact of the resources provided to us, we will use established techniques of machine learning. This will provide a breadth of skills to highly qualified personnel that will go on to contribute to Canadian society in whatever future paths they choose.

有机分子通常包裹在一层相对较强且不反应的碳氢（C-H）键中。有一些化学过程能够打破这些键，并在碳和其他元素之间形成新的键。然而，控制这样的反应是具有挑战性的，因此这些稳定的C-H键中只有一个被破坏。虽然使用许多平行方法取得了良好进展，但许多（如果不是大多数）C-H键不能以可预测和有针对性的方式断裂。如果我们有这样的能力，它将改变新有机分子的创造。从制药和生物探针到聚合物和印刷电子，需要定制有机分子的每个科学领域都可以从这样的技术中受益。在这个提议中，我们已经确定了新的策略，使得可以预测地反应几种特定类型的C-H键，这些键以前很难或不可能选择性地靶向。我们设想，从工业界的材料科学家到学术界的医学研究人员等最终用户都将从我们提供的工具中受益。我们的专长和重点是新催化剂的开发。为了最大限度地发挥提供给我们的资源的影响，我们将使用成熟的机器学习技术。这将为高素质的人员提供广泛的技能，他们将继续为加拿大社会做出贡献，无论他们选择什么样的未来道路。