Ultrafast metal-to-ligand electron transfer driven by bond shortening revealed through dual-edge computational X-ray spectroscopy

Abstract Understanding electron flow during chemical reactions is fundamental to ultrafast chemistry, particularly in transition-metal complexes where redox processes involve intricate coupling between electronic and nuclear dynamics. While time-resolved X-ray spectroscopy offers insight into these dynamics, interpreting spectral data to identify transient intermediates and electron transfer mechanisms remains challenging. We employ a dual-edge strategy that simultaneously simulates O K-edge and