Modeling and Simulation of Reaction Environment in Photoredox Catalysis: A Critical Review

Abstract

From the pharmaceutical industry’s point of view, photoredox catalysis has emerged as a powerful tool in the field of the synthesis of added-value compounds. With this method, it is possible to excite the catalyst by the action of light, allowing electron transfer processes to occur and, consequently, oxidation and reduction reactions. Thus, in association with photoredox catalysis, microreactor technology and continuous flow chemistry also play an important role in the development of organic synthesis processes, as this technology offers high yields, high selectivity and reduced side reactions. However, there is a lack of a more detailed understanding of the photoredox catalysis process, and computational tools based on computational fluid dynamics (CFD) can be used to deal with this and boost to reach higher levels of accuracy to continue innovating in this area. In this review, a comprehensive overview of the fundamentals of photoredox catalysis is provided, including the application of this technology for the synthesis of added-value chemicals in microreactors. Moreover, the advantages of the continuous flow system in comparison with batch systems are pointed out. It was also demonstrated how modeling and simulation using computational fluid dynamics (CFD) can be critical for the design and optimization of microreactors applied to photoredox catalysis, so as to better understand the reagent interactions and the influence of light in the reaction medium. Finally, a discussion about the future prospects of photoredox reactions considering the complexity of the process is presented.

A facile strategy to determine photon flux and effective optical path length in intensified continuous-flow photoreactors

“…Leveraging this data, a light source model is formulated, which then facilitates the simulation of the maximal photon flux reaching the reaction mixture. This simulation employs ray-tracing, [14][15][16] taking into account the reactor's material composition and geometric design. Armed with this insight, the experimental outcomes of chemical actinometry are repurposed to discern the effective optical path length rather than the photon flux.…”

Advances in Computational Methods for Modeling Photocatalytic Reactions: A Review of Recent Developments

“…Furthermore, computational modeling guides the design and optimization of metal-organic frameworks (MOFs) for photocatalysis [27,28], emphasizing the tailoring of band edge positions to achieve optimal photocatalytic performance. Additionally, the application of modeling and simulation through computational fluid dynamics (CFD) proves critical in the design and optimization of microreactors employed in photoredox catalysis [29,30]. This computational approach enhances our understanding of reagent interactions and the influence of light within the reaction medium.…”

Modeling and Simulation of N‐(3‐Aminio‐4 methylphenyl)benzamide Synthesis in a Microreactor

“…The CFD simulation provides the parameters having a considerable effect on the product yield, which leads to performing fewer experimental investigations and helps to study a wider range of operating parameters [17]. The photoredox catalysis process in a microreactor was investigated using CFD to gain more detailed understanding of the process, design, and optimization of microreactors [19].…”