Real-space observation of the dissociation of a transition metal complex and its concurrent energy redistribution

Aviad Schori, Elisa Biasin, Ambar Banerjee, Sébastien Boutet, Philip H. Bucksbaum, Sergio Carbajo, Kelly J. Gaffney, James M. Glownia, Robert Hartsock, Kathryn Ledbetter, Andreas Kaldun, Jason E. Koglin, Kristjan Kunnus, Thomas J. Lane, Mengning Liang, Michael P. Minitti, Jordan T. O’Neal, Robert M. Parrish, Frédéric Poitevin, Jennifer M. Ruddock, Silke Nelson, Brian Stankus, Peter M. Weber, Thomas J. A. Wolf, Michael Odelius and Adi Natan ()
Additional contact information
Aviad Schori: SLAC National Accelerator Laboratory
Elisa Biasin: SLAC National Accelerator Laboratory
Ambar Banerjee: Stockholm University
Sébastien Boutet: SLAC National Accelerator Laboratory
Philip H. Bucksbaum: SLAC National Accelerator Laboratory
Sergio Carbajo: SLAC National Accelerator Laboratory
Kelly J. Gaffney: SLAC National Accelerator Laboratory
James M. Glownia: SLAC National Accelerator Laboratory
Robert Hartsock: SLAC National Accelerator Laboratory
Kathryn Ledbetter: SLAC National Accelerator Laboratory
Andreas Kaldun: SLAC National Accelerator Laboratory
Jason E. Koglin: SLAC National Accelerator Laboratory
Kristjan Kunnus: SLAC National Accelerator Laboratory
Thomas J. Lane: SLAC National Accelerator Laboratory
Mengning Liang: SLAC National Accelerator Laboratory
Michael P. Minitti: SLAC National Accelerator Laboratory
Jordan T. O’Neal: SLAC National Accelerator Laboratory
Robert M. Parrish: SLAC National Accelerator Laboratory
Frédéric Poitevin: SLAC National Accelerator Laboratory
Jennifer M. Ruddock: Brown University
Silke Nelson: SLAC National Accelerator Laboratory
Brian Stankus: Brown University
Peter M. Weber: Brown University
Thomas J. A. Wolf: SLAC National Accelerator Laboratory
Michael Odelius: Stockholm University
Adi Natan: SLAC National Accelerator Laboratory

Nature Communications, 2025, vol. 16, issue 1, 1-9

Abstract: Abstract Mechanistic insights into photodissociation dynamics of transition metal carbonyls, like Fe(CO)5, are fundamental for understanding active catalytic intermediates. Although extensively studied, the structural dynamics of these systems remain elusive. Using ultrafast X-ray scattering, we uncover the photochemistry of Fe(CO)5 in real space and time, observing synchronous oscillations in atomic pair distances, followed by a prompt rotating CO release preferentially in the axial direction. This behavior aligns with simulations, reflecting the interplay between the axial Fe-C distances’ potential energy landscape and non-adiabatic transitions between metal-to-ligand charge-transfer states. Additionally, we characterize a secondary delayed CO release associated with a reduction of Fe-C steady state distances and structural dynamics of the formed Fe(CO)4. Our results quantify energy redistribution across vibration, rotation, and translation degrees of freedom, offering a microscopic view of complex structural dynamics, enhancing our grasp on Fe(CO)5 photodissociation, and advancing our understanding of transition metal catalytic systems.

Date: 2025
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DOI: 10.1038/s41467-025-60009-8

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