DFT Calculations in Asymmetric Catalytic Reaction Systems

不对称催化反应系统中的 DFT 计算

• 批准号: EP/E005209/1
• 负责人: Donna Blackmond
• 金额: $ 10.74万
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2006
• 资助国家: 英国
• 起止时间: 2006 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FE005209%2F1
• 关键词: DFT; Calculations; Asymmetric; Catalytic; Reaction

Asymmetric catalysis presents exciting opportunities for the efficient and environmentally friendly manufacture of pharmaceuticals, pharmaceutical intermediates, and fine chemicals. Recent advances in the area of organocatalysis / reactions employing metal-free catalysts / have opened up further opportunities not only for practical application but also for studies aimed at fundamental understanding of chemical reactivity. Most notably, results from this work have begun to touch upon intriguing questions about the origin of chemical complexity from the austere chemical environment of the prebiotic world. This work aims to add an important theoretical component to ongoing synthetic and mechanistic studies of asymmetric organocatalytic reactions.

不对称催化为高效和环保的药物、药物中间体和精细化学品的生产提供了令人兴奋的机会。有机催化/反应领域的最新进展使用无金属催化剂/不仅为实际应用，而且为旨在基本理解化学反应性的研究开辟了进一步的机会。最值得注意的是，这项工作的结果已经开始触及关于化学复杂性起源于前生物世界严峻的化学环境的有趣问题。这项工作的目的是增加一个重要的理论组成部分，正在进行的合成和不对称有机催化反应的机理研究。