Based on our recent studies, I will reflect on why and how X-ray free-electron lasers can be transformative tools for the investigation of chemical and bio-inorganic processes (1, 2). This is demonstrated for the conceptually attractive but practically hard to realize process of bond activation in small molecules. The chemical bonds in small inert molecules such as methane or water are so hard to activate for functionalization and transformation into valuable chemical products because they are so stable. Understanding bond activation also poses seemingly insurmountable challenges to experiment and theory. How can we selectively pick, for observation in both space and time, the one functional group that gets activated? How can we accurately describe what it is that activates the bond down to what matters, which is the level of orbital interactions? I will try to demonstrate how ultrafast X-ray spectroscopy can help in understanding bond activation with transition-metal complexes and metalloproteins.
1. Ph. Wernet, Chemical interactions and dynamics with femtosecond x-ray spectroscopy and the role of x-ray free-electron lasers, Phil. Trans. R. Soc. A 377, 20170464 (2019), http://dx.doi.org/10.1098/rsta.2017.0464
2. U. Bergmann, J. Kern, R. W. Schoenlein, Ph. Wernet, V. K. Yachandra, J. Yano, Using x-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes, Nature Reviews Physics 3, 264 (2021), https://doi.org/10.1038/s42254-021-00289-3
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Serguei Molodtsov / Gabriella Mulá-Mathews