A "Superbasic" approach to Discovery

“超级基本”的发现方法

• 批准号: RGPIN-2014-04410
• 负责人: Dudding, Travis
• 金额: $ 2.48万
• 依托单位: Brock University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=632390
• 关键词: Superbasic; approach; Discovery

Molecular chirality (or “handedness”) is a key concern of pharmaceutical and other scientists in that some molecules can have dramatically different physiological effects depending on their chirality. The ability to prepare molecules selectively in a chiral way is of utmost importance to chemists. One way to do this is with the use of catalysts, which are used in small amounts to promote the transformation of inexpensive, bulk materials into value-added fine chemicals that that will be used in the development and manufacture of pharmaceuticals as well as in other industrial processes.Chemical synthesis by means of catalysis is generally less costly and allows for more efficient manufacturing processes. Many of the newer catalysts are more environmentally friendly, or “green”, thereby preserving diminishing resources and protecting the environment. Computer modeling helps us in the design and understanding of chemical processes. It is proving to be a highly effective tool in developing and optimizing new reaction systems leading to efficient production of useful chemical compounds.The proposed research outlines an innovative, multidisciplinary approach to chiral chemical discovery that amalgamates catalytic design and experimental practice with insightful computational modeling. With the assistance of computer modeling, we are working to develop the following: (1) a new class of chiral catalysts called “frustrated Lewis pairs” promote metal-free (environmentally benign) processes to prepare chiral molecules; (2) chiral “superbase” catalysts; and (3) innovative methodologies for preparing chiral ligands, which are widely used as a component of catalysts.

分子手性(或“手性”)是制药和其他科学家关注的一个关键问题，因为一些分子可以根据它们的手性而产生截然不同的生理效应。对化学家来说，以手性方式选择性地制备分子的能力是至关重要的。要做到这一点，一种方法是使用催化剂，这种催化剂被少量使用，以促进廉价的大宗材料转化为增值的精细化学品，这些精细化学品将用于药品的开发和制造以及其他工业过程。通过催化进行化学合成通常成本较低，并允许更有效的制造过程。许多较新的催化剂对环境更加友好，或称“绿色”，从而保护日益减少的资源和保护环境。计算机建模帮助我们设计和理解化学过程。它被证明是开发和优化新反应系统的一种高效工具，从而高效地生产有用的化合物。拟议的研究概述了一种创新的、多学科的手性化学发现方法，将催化设计和实验实践与有洞察力的计算模型相结合。在计算机模拟的帮助下，我们正在努力开发以下几种手性催化剂：(1)新型手性催化剂，称为受挫Lewis对，促进无金属(环境友好)过程制备手性分子；(2)手性“超碱”催化剂；(3)用于制备手性配体的创新方法，作为催化剂的组成部分。