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Title: Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

Abstract

The 3d transition metals play a pivotal role in many charge transfer processes in catalysis and biology. X-ray absorption spectroscopy at the L-edge of metal sites probes metal 2p-3d excitations, providing key access to their valence electronic structure, which is crucial for understanding these processes. We report L-edge absorption spectra of MnII(acac)2and MnIII(acac)3complexes in solution, utilizing a liquid flatjet for X-ray absorption spectroscopy in transmission mode. With this, we derive absolute absorption cross-sections for the L-edge transitions with peak magnitudes as large as 12 and 9 Mb for MnII(acac)2and MnIII(acac)3, respectively. We provide insight into the electronic structure with ab initio restricted active space calculations of these L-edge transitions, reproducing the experimental spectra with excellent agreement in terms of shapes, relative energies, and relative intensities for the two complexes. Crystal field multiplet theory is used to assign spectral features in terms of the electronic structure. Comparison to charge transfer multiplet calculations reveals the importance of charge transfer in the core-excited final states. On the basis of our experimental observations, we extrapolate the feasibility of 3d transition metal L-edge absorption spectroscopy using the liquid flatjet approach in probing highly dilute biological solution samples and possible extensions to table-top soft X-ray sources.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [5];  [2];  [6];  [6]; ORCiD logo [6]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Helmholtz Center for Materials and Energy, Berlin (Germany). Inst. for Methods and Instrumentation for Synchrotron Radiation Research
  2. Uppsala Univ. (Sweden). Dept. of Chemistry. Ångström Lab.
  3. Max Born Inst. for Nonlinear Optics and Short Pulse Spectroscopy, Berlin (Germany)
  4. Univ. of Manchester at Harwell, Didcot (United Kingdom). The School of Chemistry
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Biophysics and Integrated Bioimaging Division
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Uppsala Univ. (Sweden); Helmholtz Center for Materials and Energy, Berlin (Germany); Max Born Inst. for Nonlinear Optics and Short Pulse Spectroscopy, Berlin (Germany)
Sponsoring Org.:
USDOE Office of Science (SC), Biological and Environmental Research (BER); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Inst. of Health (NIH) (United States); Human Frontier Science Program (HFSP); Swedish Research Council (SRC); Knut and Alice Wallenberg Foundation (Sweden); German Research Foundation (DFG)
OSTI Identifier:
1461761
Alternate Identifier(s):
OSTI ID: 1477295
Grant/Contract Number:  
AC02-76SF00515; AC02-05CH11231; P41GM103393; GM110501; GM126289; GM55302; RGP0063/2013; KAW-2013.0020; DFG-NI 492/11-1
Resource Type:
Accepted Manuscript
Journal Name:
Inorganic Chemistry
Additional Journal Information:
Journal Volume: 57; Journal Issue: 9; Journal ID: ISSN 0020-1669
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kubin, Markus, Guo, Meiyuan, Ekimova, Maria, Baker, Michael L., Kroll, Thomas, Kallman, Erik, Kern, Jan, Yachandra, Vittal K., Yano, Junko, Nibbering, Erik T. J., Lundberg, Marcus, and Wernet, Philippe. Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet. United States: N. p., 2018. Web. doi:10.1021/acs.inorgchem.8b00419.
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Kubin, Markus, Guo, Meiyuan, Ekimova, Maria, Baker, Michael L., Kroll, Thomas, Kallman, Erik, Kern, Jan, Yachandra, Vittal K., Yano, Junko, Nibbering, Erik T. J., Lundberg, Marcus, & Wernet, Philippe. Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet. United States. https://doi.org/10.1021/acs.inorgchem.8b00419
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Kubin, Markus, Guo, Meiyuan, Ekimova, Maria, Baker, Michael L., Kroll, Thomas, Kallman, Erik, Kern, Jan, Yachandra, Vittal K., Yano, Junko, Nibbering, Erik T. J., Lundberg, Marcus, and Wernet, Philippe. Tue . "Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet". United States. https://doi.org/10.1021/acs.inorgchem.8b00419. https://www.osti.gov/servlets/purl/1461761.
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@article{osti_1461761,
title = {Direct Determination of Absolute Absorption Cross Sections at the L-Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet},
author = {Kubin, Markus and Guo, Meiyuan and Ekimova, Maria and Baker, Michael L. and Kroll, Thomas and Kallman, Erik and Kern, Jan and Yachandra, Vittal K. and Yano, Junko and Nibbering, Erik T. J. and Lundberg, Marcus and Wernet, Philippe},
abstractNote = {The 3d transition metals play a pivotal role in many charge transfer processes in catalysis and biology. X-ray absorption spectroscopy at the L-edge of metal sites probes metal 2p-3d excitations, providing key access to their valence electronic structure, which is crucial for understanding these processes. We report L-edge absorption spectra of MnII(acac)2and MnIII(acac)3complexes in solution, utilizing a liquid flatjet for X-ray absorption spectroscopy in transmission mode. With this, we derive absolute absorption cross-sections for the L-edge transitions with peak magnitudes as large as 12 and 9 Mb for MnII(acac)2and MnIII(acac)3, respectively. We provide insight into the electronic structure with ab initio restricted active space calculations of these L-edge transitions, reproducing the experimental spectra with excellent agreement in terms of shapes, relative energies, and relative intensities for the two complexes. Crystal field multiplet theory is used to assign spectral features in terms of the electronic structure. Comparison to charge transfer multiplet calculations reveals the importance of charge transfer in the core-excited final states. On the basis of our experimental observations, we extrapolate the feasibility of 3d transition metal L-edge absorption spectroscopy using the liquid flatjet approach in probing highly dilute biological solution samples and possible extensions to table-top soft X-ray sources.},
doi = {10.1021/acs.inorgchem.8b00419},
journal = {Inorganic Chemistry},
number = 9,
volume = 57,
place = {United States},
year = {2018},
month = {4}
}
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