Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH
Open accessAbstract
We utilized femtosecond time-resolved resonant inelastic X-ray scattering and ab initio theory to study the transient electronic structure and the photoinduced molecular dynamics of a model metal carbonyl photocatalyst Fe(CO)5 in ethanol solution. We propose mechanistic explanation for the parallel ultrafast intra-molecular spin crossover and ligation of the Fe(CO)4 which are observed following a charge transfer photoexcitation of Fe(CO)5 as reported in our previous study [Wernet et al., Nature 520, 78 (2015)]. We find that branching of the reaction pathway likely happens in the 1A1 state of Fe(CO)4. A sub-picosecond time constant of the spin crossover from 1B2 to 3B2 is rationalized by the proposed 1B2 → 1A1 → 3B2 mechanism. Ultrafast ligation of the 1B2 Fe(CO)4 state is significantly faster than the spin-forbidden and diffusion limited ligation process occurring from the 3B2 Fe(CO)4 ground state that has been observed in the previous studies. We propose that the ultrafast ligation occurs via 1B2 → 1A1 → 1A′ Fe(CO)4EtOH pathway and the time scale of the 1A1 Fe(CO)4 state ligation is governed by the solute-solvent collision frequency. Our study emphasizes the importance of understanding the interaction of molecular excited states with the surrounding environment to explain the relaxation pathways of photoexcited metal carbonyls in solution.
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In the case of Fe(CO)5, resonant inelastic x-ray scattering revealed the singlet spin nature of the photoproduct Fe(CO)4.
“In the case of Fe(CO) 5 , for example, resonant inelastic x-ray scattering (RIXS) [18], revealed the singlet spin nature of the photoproduct Fe(CO) 4 .”
From Roadmap of ultrafast x-ray atomic and molecular physics (2018) · cites this paper as [18]
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Roadmap of ultrafast x-ray atomic and molecular physics
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- Authors
- Kunnus, K., Josefsson, I., Rajkovic, I., Schreck, S., Quevedo, W., Beye, M., Weniger, C., Grübel, S., Scholz, M., Nordlund, D., Zhang, W., Hartsock, R. W., Gaffney, K. J., Schlotter, W. F., Turner, J. J., Kennedy, B., Hennies, F., de Groot, F. M. F., Techert, S., Odelius, M., Wernet, P., & Föhlisch, A.
- Affiliations
- University of Potsdam (DE)
- Stockholm University (SE)
- Max Planck Institute for Biophysical Chemistry 4 , Am Fassberg 11, 37070 Göttingen, Germany
- Helmholtz-Zentrum Berlin für Materialien und Energie (DE)
- SLAC National Accelerator Laboratory (US)
- MAX-lab 8 , P.O. Box 118, 221 00 Lund, Sweden
- Utrecht University 9 Department of Chemistry, , Universiteitsweg 99, 3584 CG Utrecht, The Netherlands
- Deutsches Elektronen-Synchrotron DESY (DE)
- Institute for Methods and Instrumentation for Synchrotron Radiation Research 1 , Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Strasse 15, 12489 Berlin, Germany
- ORCID
- Venue
- Structural Dynamics
- Publisher
- AIP Publishing
- Published
- 2016-02-09
- Volume
- 3
- Issue
- 4
- Pages
- 043204-043204
- ISSN
- 2329-7778 (ISSN-L)
- PMC
- PMC4752567
- OpenAlex
- W2252980218
- Cited by
- 60
- References
- 90
- Citations by year
- 2026: 2 · 2025: 4 · 2024: 2 · 2023: 1 · 2022: 9 · 2021: 7 · 2020: 5 · 2019: 7 · 2018: 9 · 2017: 8 · 2016: 6
- FWCI
- 6.84
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
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- Funders
- U.S. Department of Energy (76SF00515, DE–AC02–76SF00515, AC02‐76SF00515, DE-AC02-)
- National Science Council (HPC2N)
- Bundesministerium für Bildung und Forschung (FSP301)
- Max-Planck-Gesellschaft
- Vetenskapsrådet (DE-AC02-76SF00515)
- Universität Hamburg (FSP 301)
- Magnus Bergvalls Stiftelse
- Office of Science (AC02-76SF00515, DE-AC02-76SF0051 5, DE-AC02, 76SF00515)
- Basic Energy Sciences (DE-AC02, 76SF00515, AC02-76SF00515, DE-AC-02-76SF00515)
- Chemical Sciences, Geosciences, and Biosciences Division (DE-AC02-76SF00515)
- Lawrence Berkeley National Laboratory (DE-AC02-76SF00515)
- SLAC National Accelerator Laboratory (DEAC02−76SF00515, AC02‐76SF00515)
- Topics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Photochemistry and Electron Transfer Studies
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Magnetism in coordination complexes
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
- Keywords
- iron pentacarbonyl, ligand exchange, spin crossover, photochemical pathways, excited-state relaxation
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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