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Elucidation of the ...
Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity
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- March, Anne Marie (författare)
- Argonne National Laboratory
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- Doumy, Gilles (författare)
- Argonne National Laboratory
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- Andersen, Amity (författare)
- Pacific Northwest National Laboratory
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- Al Haddad, Andre (författare)
- Argonne National Laboratory
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- Kumagai, Yoshiaki (författare)
- Argonne National Laboratory
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- Tu, Ming Feng (författare)
- Argonne National Laboratory,Northwestern University
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- Bang, Joohee (författare)
- Argonne National Laboratory
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- Bostedt, Christoph (författare)
- Northwestern University,Argonne National Laboratory
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- Uhlig, Jens (författare)
- Lund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Other operations, LTH,Faculty of Engineering, LTH,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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- Nascimento, Daniel R. (författare)
- Pacific Northwest National Laboratory
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- Assefa, Tadesse A. (författare)
- European XFEL GmbH
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- Németh, Zoltán (författare)
- Wigner Research Centre for Physics, Hungarian Academy of Sciences
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- Vankó, György (författare)
- Wigner Research Centre for Physics, Hungarian Academy of Sciences
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- Gawelda, Wojciech (författare)
- Adam Mickiewicz University in Poznań,European XFEL GmbH
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- Govind, Niranjan (författare)
- Pacific Northwest National Laboratory
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- Young, Linda (författare)
- University of Chicago,Argonne National Laboratory
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(creator_code:org_t)
- AIP Publishing, 2019
- 2019
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 151:14
- Relaterad länk:
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http://dx.doi.org/10...
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https://www.osti.gov...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Ligand substitution reactions are common in solvated transition metal complexes, and harnessing them through initiation with light promises interesting practical applications, driving interest in new means of probing their mechanisms. Using a combination of time-resolved x-ray absorption spectroscopy and hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations and x-ray absorption near-edge spectroscopy calculations, we elucidate the mechanism of photoaquation in the model system iron(ii) hexacyanide, where UV excitation results in the exchange of a CN- ligand with a water molecule from the solvent. We take advantage of the high flux and stability of synchrotron x-rays to capture high precision x-ray absorption spectra that allow us to overcome the usual limitation of the relatively long x-ray pulses and extract the spectrum of the short-lived intermediate pentacoordinated species. Additionally, we determine its lifetime to be 19 (±5) ps. The QM/MM simulations support our experimental findings and explain the ∼20 ps time scale for aquation as involving interconversion between the square pyramidal (SP) and trigonal bipyramidal pentacoordinated geometries, with aquation being only active in the SP configuration.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
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- ref (ämneskategori)
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- Av författaren/redakt...
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March, Anne Mari ...
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Doumy, Gilles
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Andersen, Amity
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Al Haddad, Andre
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Kumagai, Yoshiak ...
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Tu, Ming Feng
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visa fler...
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Bang, Joohee
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Bostedt, Christo ...
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Uhlig, Jens
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Nascimento, Dani ...
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Assefa, Tadesse ...
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Németh, Zoltán
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Vankó, György
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Gawelda, Wojciec ...
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Govind, Niranjan
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Young, Linda
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- Om ämnet
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- NATURVETENSKAP
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NATURVETENSKAP
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och Kemi
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och Fysikalisk kemi
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- NATURVETENSKAP
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NATURVETENSKAP
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och Fysik
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och Atom och molekyl ...
- Artiklar i publikationen
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Journal of Chemi ...
- Av lärosätet
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Lunds universitet