Computational mechanisms of spin-influenced organic reactions catalyzed by 3d iron-group metals

Abstract

Different spin states of 3d iron-group transition metal complexes provide a transformative strategy that may overcome the limitations of conventional closed-shell catalytic systems. However, capturing highly reactive intermediates and elucidating their electronic structures like spin states encounter significant challenges. Theoretical calculations demonstrate advantages in locating short life-time intermediates and evaluating spin states to discover reaction mechanisms. This review provides computational insights into spin-influenced mechanisms, focusing on C–H bond activation and alkene transformations. The content primarily encompasses basic principles, computational methods, and recent advancements in spin influenced mechanisms including mono- and binuclear metal complex catalyzed reactions. Through recent computational advancements in spin influenced mechanisms by 3d iron-group transition metal catalysts, we aim to inspire further progress and useful applications in this emerging field.