Optimal Addition Profiles to Control Reactivity and Selectivity of Catalytic Reactions

用于控制催化反应的反应性和选择性的最佳添加曲线

基本信息

批准号：
EP/S005315/1
负责人：
Jordi Bures
金额：
$ 34.29万
依托单位：
University of Manchester
依托单位国家：
英国
项目类别：
Research Grant
财政年份：
2018
资助国家：
英国
起止时间：
2018 至无数据
项目状态：
已结题

来源：
https://gtr.ukri.org/projects?ref=EP%2FS005315%2F1
关键词：
Optimal Addition Profiles Control Reactivity

项目摘要

The final outcome of a chemical reaction depends on several parameters such as the temperature, the solvent and the concentration of reactants and catalyst. These parameters are routinely screened by modifying the initial reaction conditions to obtain the best outcome of the reaction. However, some of these parameters, for example the concentration of reactants and active catalyst, change during the course of the reaction. Thus, the optimal values for these concentrations also change during the course of the reaction. We can correct the concentration of reactants and catalysts by adding them continuously during the reaction. Unfortunately, finding the optimal rate of addition for each time of the reaction is much more complicated than finding the optimal concentration at the beginning of the reaction.This project will elucidate the best rate of addition of reagents for three different kinds of crucially important catalytic reactions. We plan to do this by applying different strategies, which then may be ultimately applied to other reactions. Some of these strategies will use the knowledge derived from mechanistic studies to identify the concentrations that most affect the final result of the reaction and their optimal values. When possible, we will use the information of modern in situ reaction monitoring tools to instantaneously modulate the rate of addition, which will allow us to find the best rate of addition very quickly. For more challenging reactions, we have proposed a more conservative approach that analyses the behaviour of the reaction by sections. This approximation is more laborious and requires a larger number of experiments, but it can be generally applied to any reaction regardless of its intrinsic complications.The final stage of study for each reaction aims to analyse the possibility of using the best addition profiles on large scale reactions. To do this, we will test how robust are the optimal addition profiles to the variation of different parameters such as the accuracy in the rate of the addition, the scale of the reaction or the stirring rate.Ultimately, this project will convert cutting-edge catalytic processes developed in academia, which are unfit for industrial purposes, to useful processes for the manufacture of products such as pharmaceuticals and advanced materials.

化学反应的最终结果取决于几个参数，例如温度、溶剂以及反应物和催化剂的浓度。通过修改初始反应条件来常规筛选这些参数以获得最佳反应结果。然而，其中一些参数，例如反应物和活性催化剂的浓度，在反应过程中会发生变化。因此，这些浓度的最佳值也会在反应过程中发生变化。我们可以通过在反应过程中不断添加反应物和催化剂来校正它们的浓度。不幸的是，找到每次反应的最佳添加速率比找到反应开始时的最佳浓度要复杂得多。该项目将阐明三种不同类型的至关重要的催化反应的最佳试剂添加速率。我们计划通过应用不同的策略来做到这一点，然后这些策略最终可能应用于其他反应。其中一些策略将利用从机理研究中获得的知识来确定对反应最终结果影响最大的浓度及其最佳值。如果可能的话，我们将利用现代原位反应监测工具的信息来即时调节添加速率，这将使我们能够非常快速地找到最佳添加速率。对于更具挑战性的反应，我们提出了一种更保守的方法，按部分分析反应的行为。这种近似比较费力并且需要大量的实验，但它通常可以应用于任何反应，无论其内在的复杂性如何。每个反应研究的最后阶段旨在分析大规模使用最佳添加曲线的可能性反应。为此，我们将测试最佳添加曲线对不同参数变化的鲁棒性，例如添加速率的准确性、反应规模或搅拌速率。最终，该项目将转化为尖端技术学术界开发的不适合工业用途的催化工艺，变成了用于制造药品和先进材料等产品的有用工艺。

项目成果

期刊论文数量（9）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening Polymerization

DOI：
10.1021/acscatal.0c05245
发表时间：
2021-03-17
期刊：
ACS CATALYSIS
影响因子：
12.9
作者：
Gesslbauer, Sami;Hutchinson, George;Romain, Charles
通讯作者：
Romain, Charles

Dual H-bond activation of NHC-Au(I)-Cl complexes with amide functionalized side-arms assisted by H-bond donor substrates or acid additives.

DOI：
10.1039/d0cc05999d
发表时间：
2020-11
期刊：
Chemical communications
影响因子：
4.9
作者：
Otto Seppänen;Santeri Aikonen;Mikko Muuronen;Carla Alamillo-Ferrer;J. Burés;J. Helaja
通讯作者：
Otto Seppänen;Santeri Aikonen;Mikko Muuronen;Carla Alamillo-Ferrer;J. Burés;J. Helaja

Kinetic Treatments for Catalyst Activation and Deactivation Processes based on Variable Time Normalization Analysis

基于变时间归一化分析的催化剂活化和失活过程的动力学处理