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Title: Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

Abstract

Excited-state intramolecular hydrogen transfer (ESIHT) is a fundamental reaction relevant to chemistry and biology. Malonaldehyde is the simplest example of ESIHT, yet only little is known experimentally about its excited-state dynamics. Several competing relaxation pathways have been proposed, including internal conversion mediated by ESIHT and C[double bond, length as m-dash]C torsional motion as well as intersystem crossing. We perform an in silico transient X-ray absorption spectroscopy (TRXAS) experiment at the oxygen K-edge to investigate its potential to monitor the proposed ultrafast decay pathways in malonaldehyde upon photoexcitation to its bright S2(ππ*) state. We employ both restricted active space perturbation theory and algebraic-diagrammatic construction for the polarization propagator along interpolated reaction coordinates as well as representative trajectories from ab initio multiple spawning simulations to compute the TRXAS signals from the lowest valence states. Our study suggests that oxygen K-edge TRXAS can distinctly fingerprint the passage through the H-transfer intersection and the concomitant population transfer to the S1(nπ*) state. Potential intersystem crossing to T1(ππ*) is detectable from reappearance of the double pre-edge signature and reversed intensities. Moreover, the torsional deactivation pathway induces transient charge redistribution from the enol side towards the central C-atom and manifests itself as substantial shifts of the pre-edgemore » features. Given the continuous advances in X-ray light sources, our study proposes an experimental route to disentangle ultrafast excited-state decay channels in this prototypical ESIHT system and provides a pathway-specific mapping of the TRXAS signal to facilitate the interpretation of future experiments.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, The PULSE Institute, Stanford University, Stanford, USA
  2. Interdisciplinary Center for Scientific Computing, Heidelberg University, D-69120 Heidelberg, Germany
  3. School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Sweden
Publication Date:
Research Org.:
SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1608731
Alternate Identifier(s):
OSTI ID: 1633200
Grant/Contract Number:  
AC02-76SF00515; KAW-2013.002; AMOS Program; FOR 1789; GSC 220; 2018-4343; VKR023371; 765739
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 11 Journal Issue: 16; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

List, Nanna H., Dempwolff, Adrian L., Dreuw, Andreas, Norman, Patrick, and Martínez, Todd J. Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy. United Kingdom: N. p., 2020. Web. doi:10.1039/D0SC00840K.
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List, Nanna H., Dempwolff, Adrian L., Dreuw, Andreas, Norman, Patrick, & Martínez, Todd J. Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy. United Kingdom. https://doi.org/10.1039/D0SC00840K
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List, Nanna H., Dempwolff, Adrian L., Dreuw, Andreas, Norman, Patrick, and Martínez, Todd J. Wed . "Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy". United Kingdom. https://doi.org/10.1039/D0SC00840K.
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@article{osti_1608731,
title = {Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy},
author = {List, Nanna H. and Dempwolff, Adrian L. and Dreuw, Andreas and Norman, Patrick and Martínez, Todd J.},
abstractNote = {Excited-state intramolecular hydrogen transfer (ESIHT) is a fundamental reaction relevant to chemistry and biology. Malonaldehyde is the simplest example of ESIHT, yet only little is known experimentally about its excited-state dynamics. Several competing relaxation pathways have been proposed, including internal conversion mediated by ESIHT and C[double bond, length as m-dash]C torsional motion as well as intersystem crossing. We perform an in silico transient X-ray absorption spectroscopy (TRXAS) experiment at the oxygen K-edge to investigate its potential to monitor the proposed ultrafast decay pathways in malonaldehyde upon photoexcitation to its bright S2(ππ*) state. We employ both restricted active space perturbation theory and algebraic-diagrammatic construction for the polarization propagator along interpolated reaction coordinates as well as representative trajectories from ab initio multiple spawning simulations to compute the TRXAS signals from the lowest valence states. Our study suggests that oxygen K-edge TRXAS can distinctly fingerprint the passage through the H-transfer intersection and the concomitant population transfer to the S1(nπ*) state. Potential intersystem crossing to T1(ππ*) is detectable from reappearance of the double pre-edge signature and reversed intensities. Moreover, the torsional deactivation pathway induces transient charge redistribution from the enol side towards the central C-atom and manifests itself as substantial shifts of the pre-edge features. Given the continuous advances in X-ray light sources, our study proposes an experimental route to disentangle ultrafast excited-state decay channels in this prototypical ESIHT system and provides a pathway-specific mapping of the TRXAS signal to facilitate the interpretation of future experiments.},
doi = {10.1039/D0SC00840K},
journal = {Chemical Science},
number = 16,
volume = 11,
place = {United Kingdom},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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https://doi.org/10.1039/D0SC00840K
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Figures / Tables:

Fig. 1 Fig. 1: Active space orbitals used in the XMS-CASPT2(14,12) geometry optimizations and in the RASPT2 spectral calculations. Isovalue: 0.03 a.u.
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  • DOI: 10.1021/j100377a012

53-attosecond X-ray pulses reach the carbon K-edge
journal, August 2017

Theoretical Studies of Excited State Proton Transfer in Small Model Systems
journal, June 2000

  • Scheiner, Steve
  • The Journal of Physical Chemistry A, Vol. 104, Issue 25
  • DOI: 10.1021/jp000125q

Generating Single-Spike Hard X-Ray Pulses with Nonlinear Bunch Compression in Free-Electron Lasers
journal, October 2017

The 3540-Å electronic transition of malonaldehyde, a tunneling hydrogen-bonded molecule
journal, July 1981

Electronic spectroscopy of malondialdehyde
journal, November 1976

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