A Computational Approach to Solvent Selection for Tandem Reactions: A Tool for Process Intensification

精细化工行业的主要生产力损失是由于经常需要在不同溶剂和不同条件下在单一工艺中执行不同步骤。这就需要回收中间体，增加了生产成本和时间。一个有希望的方法来显著提高这些过程的效率是发展串联反应，其中几个键是在同一反应体系中形成的。为了使这种反应成为现实，人们必须为机理的所有步骤确定合适的溶剂和反应条件。这通常是一项非常困难的任务，需要洞察力和艰苦的试错过程。在这里，我们建议通过结合物理有机化学家的实验工具和化学工程师的计算工具，开发一种系统的方法来识别合适的溶剂。我们将用动态动力学分解方法来证明这种方法对映体纯化合物的合成，特别是醇的酰化反应。所提出的方法将有可能彻底改变这种反应系统的设计方式。除了这些科学成就之外，这项合作还将包括一些旨在刺激化学和化学工程界面长期创新的活动。这两位研究者将花时间学习对方的技术，教授对方的学生，并与华威大学和伦敦帝国理工学院的其他学者交流。

Major losses in productivity in the fine chemicals industry arise from the frequent need to carry out different steps within a single process in different solvents and under different conditions. This requires the recovery of intermediates, increasing the cost and time of production. A promising approach to improve significantly the efficiency of such processes is to develop tandem reactions, in which several bonds are formed in the same reaction system. In order to make such reactions a reality, one must identify suitable solvents and reaction conditions for all steps in the mechanism. This is usually a very difficult task, which requires insight and a painstaking trial-and-error process. Here, we propose to develop a systematic approach to the identification of suitable solvents, by combining the experimental tools of physical organic chemists and the computational tools of chemical engineers. We will demonstrate this approach using the dynamic kinetic resolution method for the synthesis of enantiomerically pure compounds, particularly for the case of the acylation of alcohols. The proposed approach will have the potential to revolutionise the way such reaction systems are designed. In addition to these scientific achievements, this collaboration will entail several activities aimed to stimulate long-term innovation at the interface of chemistry and chemical engineering. The two investigators will spend time learning each other's techniques, teaching each other's students, and engaging with other academics at their two institutions, Warwick and Imperial College London.