Computational Discovery & Design of New Catalytic Halogenophilic Reactions

计算发现

• 批准号: DE210100053
• 负责人: Dr Richmond Lee
• 金额: $ 30.16万
• 依托单位: University of Wollongong
• 依托单位国家: 澳大利亚
• 项目类别: Discovery Early Career Researcher Award
• 财政年份: 2022
• 资助国家: 澳大利亚
• 起止时间: 2022-02-01 至 2025-01-31
• 项目状态: 未结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/DE210100053
• 关键词: Computational; Discovery; Design; New; Catalytic

Computational chemistry will be used to discover and predict new halogenophilic (halogeno = halogen; philic = like) substitution reactions (SN2X) catalysed by positively charged (cationic) catalysts. SN2X is a less known substitution reaction compared to accepted textbook nucleophilic (nucleo = electron-rich) substitution reactions. This proposal capitalises on previous theoretical-experimental understanding of a cation-catalysed SN2X to develop new chemical reactions using SN2X synthetic strategies to access difficult-to-make molecules of potential medicinal relevance with heavily substituted carbon-carbon and carbon heteroatom bonds.

计算化学将用于发现和预测由带正电（阳离子）催化剂催化的新亲卤（halogeno = 卤素；philic = like）取代反应（SN2X）。与公认的教科书亲核（核=富电子）取代反应相比，SN2X 是一种鲜为人知的取代反应。该提案利用了之前对阳离子催化 SN2X 的理论实验理解，利用 SN2X 合成策略开发新的化学反应，以获取具有大量取代的碳-碳和碳杂原子键的具有潜在医学相关性的难以制造的分子。