Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex
Abstract
Ultrafast isomerization reactions underpin many processes in (bio)chemical systems and molecular materials. Understanding the coupled evolution of atomic and molecular structure during isomerization is paramount for control and rational design in molecular science. Here we report transient X-ray absorption studies of the photo-induced linkage isomerization of a Ru-based photochromic molecule. X-ray spectra reveal the spin and valence charge of the Ru atom and provide experimental evidence that metal-centered excited states mediate isomerization. Complementary X-ray spectra of the functional ligand S atoms probe the nuclear structural rearrangements, highlighting the formation of two metal-centered states with different metal-ligand bonding. These results address an essential open question regarding the relative roles of transient charge-transfer and metal-centered states in mediating photoisomerization. As a result, global temporal and spectral data analysis combined with time-dependent density functional theory reveals a complex mechanism for photoisomerization with atomic details of the transient molecular and electronic structure not accessible by other means.
- Authors:
-
- Stanford Univ., Menlo Park, CA (United States)
- Pohang Accelerator Lab., Pohang (Republic of Korea)
- Korea Research Institute of Standards and Science, Daejeon (Republic of Korea)
- Ohio Univ., Athens, OH (United States)
- CNRS et Univ. de Toulouse, Toulouse (France)
- Ohio Univ., Athens, OH (United States); The Univ. of New Mexico, Albuquerque, NM (United States)
- Univ. of Hamburg, Hamburg (Germany); Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Hamburg (Germany)
- Stanford Univ., Menlo Park, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Pusan National Univ., Busan (Republic of Korea)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1458733
- Grant/Contract Number:
- AC02-76SF00515
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Cordones, Amy A., Lee, Jae Hyuk, Hong, Kiryong, Cho, Hana, Garg, Komal, Boggio-Pasqua, Martial, Rack, Jeffrey J., Huse, Nils, Schoenlein, Robert W., and Kim, Tae Kyu. Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex. United States: N. p., 2018.
Web. doi:10.1038/s41467-018-04351-0.
Cordones, Amy A., Lee, Jae Hyuk, Hong, Kiryong, Cho, Hana, Garg, Komal, Boggio-Pasqua, Martial, Rack, Jeffrey J., Huse, Nils, Schoenlein, Robert W., & Kim, Tae Kyu. Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex. United States. https://doi.org/10.1038/s41467-018-04351-0
Cordones, Amy A., Lee, Jae Hyuk, Hong, Kiryong, Cho, Hana, Garg, Komal, Boggio-Pasqua, Martial, Rack, Jeffrey J., Huse, Nils, Schoenlein, Robert W., and Kim, Tae Kyu. 2018.
"Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex". United States. https://doi.org/10.1038/s41467-018-04351-0. https://www.osti.gov/servlets/purl/1458733.
@article{osti_1458733,
title = {Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex},
author = {Cordones, Amy A. and Lee, Jae Hyuk and Hong, Kiryong and Cho, Hana and Garg, Komal and Boggio-Pasqua, Martial and Rack, Jeffrey J. and Huse, Nils and Schoenlein, Robert W. and Kim, Tae Kyu},
abstractNote = {Ultrafast isomerization reactions underpin many processes in (bio)chemical systems and molecular materials. Understanding the coupled evolution of atomic and molecular structure during isomerization is paramount for control and rational design in molecular science. Here we report transient X-ray absorption studies of the photo-induced linkage isomerization of a Ru-based photochromic molecule. X-ray spectra reveal the spin and valence charge of the Ru atom and provide experimental evidence that metal-centered excited states mediate isomerization. Complementary X-ray spectra of the functional ligand S atoms probe the nuclear structural rearrangements, highlighting the formation of two metal-centered states with different metal-ligand bonding. These results address an essential open question regarding the relative roles of transient charge-transfer and metal-centered states in mediating photoisomerization. As a result, global temporal and spectral data analysis combined with time-dependent density functional theory reveals a complex mechanism for photoisomerization with atomic details of the transient molecular and electronic structure not accessible by other means.},
doi = {10.1038/s41467-018-04351-0},
url = {https://www.osti.gov/biblio/1458733},
journal = {Nature Communications},
issn = {2041-1723},
number = 1,
volume = 9,
place = {United States},
year = {Fri May 18 00:00:00 EDT 2018},
month = {Fri May 18 00:00:00 EDT 2018}
}
Web of Science
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Simulating Ru L 3 -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers
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Conical intersection dynamics of the primary photoisomerization event in vision
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Chemical solutions for the closed-cycle storage of solar energy
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Molecular solar thermal (MOST) energy storage and release system
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Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization
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