Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3

Leitner, T.; Josefsson, I.; Mazza, T.; Miedema, P. S.; Schröder, H.; Beye, M.; Kunnus, K.; Schreck, S.; Düsterer, S.; Föhlisch, A.; Meyer, M.; Odelius, M.; Wernet, Ph.

doi:10.1063/1.5035149

Title: Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)₅, Fe(CO)₄, and Fe(CO)₃

Journal Article · 27 July 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5035149 · OSTI ID:1468956

Leitner, T. ^[1];

^[2]; Mazza, T. ^[3];

^[4]; Schröder, H. ^[5];

^[4]; Kunnus, K. ^[6]; Schreck, S. ^[7]; Düsterer, S. ^[8]; Föhlisch, A. ^[5]; Meyer, M. ^[9];

^[2];

^[1]

Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany)
Stockholm Univ., Stockholm (Sweden)
European XFEL GmbH, Schenefeld (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); Stockholm Univ., Stockholm (Sweden)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
European XFEL GmbH, Schenefeld (Germany)

The prototypical photoinduced dissociation of Fe(CO)₅ in the gas phase is used to test time-resolved x-ray photoelectron spectroscopy for studying photochemical reactions. Upon one-photon excitation at 266 nm, Fe(CO)₅ successively dissociates to Fe(CO)₄ and Fe(CO)₃ along a pathway where both fragments retain the singlet multiplicity of Fe(CO)₅. The x-ray free-electron laser FLASH is used to probe the reaction intermediates Fe(CO)₄ and Fe(CO)₃ with time-resolved valence and core-level photoelectron spectroscopy, and experimental results are interpreted with ab initio quantum chemical calculations. Changes in the valence photoelectron spectra are shown to reflect changes in the valence-orbital interactions upon Fe–CO dissociation, thereby validating fundamental theoretical concepts in Fe–CO bonding. Chemical shifts of CO 3σ inner-valence and Fe 3p core-level binding energies are shown to correlate with changes in the coordination number of the Fe center. We interpret this with coordination-dependent charge localization and core-hole screening based on calculated changes in electron densities upon core-hole creation in the final ionic states. This extends the established capabilities of steady-state electron spectroscopy for chemical analysis to time-resolved investigations. Lastly, it could also serve as a benchmark for how charge and spin density changes in molecular dissociation and excited-state dynamics are expressed in valence and core-level photoelectron spectroscopy.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1468956

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 149; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers Wernet, Philippe Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145 https://doi.org/10.1098/rsta.2017.0464	journal	April 2019
The effect of coordination of alkanes, Xe and CO ₂ (η ¹ -OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO) ₃ Wu, Xue; Liu, Zhen; Murphy, Thomas S. Faraday Discussions, Vol. 220 https://doi.org/10.1039/c9fd00067d	journal	January 2019
Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers Wernet, Philippe Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145 https://doi.org/10.1098/rsta.2017.0464	journal	April 2019
Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers Wernet, Philippe Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2019-02735	text	January 2019

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