A computational view of photoredox catalysis: the importance of radicals

Abstract

Nowadays, photoredox catalysis is an essential tool to synthesize high-value compounds as it enables the activation of those compounds that were traditionally inaccessible. More specifically, photoredox catalysis has emerged as a major supplier for carbon centred radicals, which are increasingly necessary to meet the most demanding synthetic challenges in organic chemistry. In addition, computational chemistry has become a crucial tool to understand and develop this chemistry. Particularly, Density Functional Theory (DFT) has been widely used for this purpose. Herein, we describe four mechanistic studies based on photoredox catalysis analyzed by means of DFT, showing the importance of these techniques that are at the forefront of photoredox chemistry.