Lessons from recent theoretical treatments of Al–M bonds (M = Fe, Cu, Ag, Au) that capture CO2

Abstract

Complexes with Al–M bonds (M = transition metal) have emerged as platforms for discovering new reaction chemistry either through cooperative bond activation behaviour of the heterobinuclear unit or by modifying the properties of the M site through its interaction with the Al centre. Therefore, elucidating the nature of Al–M bonding is critical to advancing this research area and typically involves careful theoretical modelling. This Frontier article reviews selected recent case studies that included theoretical treatments of Al–M bonds, specifically highlighting complexes capable of cooperative CO₂ activation and focusing on extracting lessons particular to the Al–M sub-field that will inform future studies with theoretical/computational components.