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Atomistic characterization of the active-site solvation dynamics of a model photocatalyst

Van Driel, Tim B. (author)
Stanford Linear Accelerator Center (SLAC),Technical University of Denmark
Kjaer, Kasper S. (author)
Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Stanford Linear Accelerator Center (SLAC),Technical University of Denmark
Hartsock, Robert W. (author)
Stanford University
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Dohn, Asmus O. (author)
University of Iceland,Technical University of Denmark
Harlang, Tobias (author)
Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,Technical University of Denmark
Chollet, Matthieu (author)
Stanford Linear Accelerator Center (SLAC)
Christensen, Morten (author)
Technical University of Denmark
Gawelda, Wojciech (author)
Jan Kochanowski University,European XFEL GmbH
Henriksen, Niels E. (author)
Technical University of Denmark
Kim, Jong Goo (author)
Institute for Basic Science, Korea,Korea Advanced Institute of Science and Technology (KAIST)
Haldrup, Kristoffer (author)
Technical University of Denmark
Kim, Kyung Hwan (author)
Institute for Basic Science, Korea,Korea Advanced Institute of Science and Technology (KAIST)
Ihee, Hyotcherl (author)
Korea Advanced Institute of Science and Technology (KAIST),Institute for Basic Science, Korea
Kim, Jeongho (author)
Inha University
Lemke, Henrik (author)
Paul Scherrer Institute,Stanford Linear Accelerator Center (SLAC)
Sun, Zheng (author)
Stanford Linear Accelerator Center (SLAC)
Sundström, Villy (author)
Lund University,Lunds universitet,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
Zhang, Wenkai (author)
Stanford Linear Accelerator Center (SLAC),Beijing Normal University
Zhu, Diling (author)
Stanford Linear Accelerator Center (SLAC)
MØller, Klaus B. (author)
Technical University of Denmark
Nielsen, Martin M. (author)
Technical University of Denmark
Gaffney, Kelly J. (author)
Stanford University
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 (creator_code:org_t)
2016-11-28
2016
English.
In: Nature Communications. - : Springer Science and Business Media LLC. - 2041-1723. ; 7
Related links:
http://dx.doi.org/10... (free)
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https://www.nature.c...
https://lup.lub.lu.s...
https://doi.org/10.1...
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir 2 (dimen) 4 ] 2+, where dimen is para-diisocyanomenthane. The time-dependent structural changes in this model photocatalyst, as well as the changes in the solvation shell structure, have been measured with ultrafast diffuse X-ray scattering and simulated with Born-Oppenheimer Molecular Dynamics. Both methods provide direct access to the solute-solvent pair distribution function, enabling the solvation dynamics around the catalytically active iridium sites to be robustly characterized. Our results provide evidence for the coordination of the iridium atoms by the acetonitrile solvent and demonstrate the viability of using diffuse X-ray scattering at free-electron laser sources for studying the dynamics of photocatalysis.

Subject headings

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

Publication and Content Type

art (subject category)
ref (subject category)

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