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Peer-reviewedCC BY-NCChemical science

A core–shell spectroscopic perspective on solution phase charge transfer in photoexcited push–pull chromophores

  • Mate Kurucz1
  • Marc-Oliver Winghart1
  • Debkumar Rana1
  • Victoria Kabanova2
  • Jibrael Rolston3
  • Martha Yaghoubi Jouybari3
  • Mattis Fondell4
  • Sebastian Eckert4
  • Philippe Wernet2
  • Albert Stolow5,6
  • Arnaud Rouzée1
  • Michael S. Schuurman3
1 more authors
  • Erik T. J. Nibbering1
6 affiliations
  1. 1Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy Max-Born-Straße 2a 12489 Berlin Germany
  2. 2Department of Physics and Astronomy, Uppsala University 751 20 Uppsala Sweden
  3. 3Department of Chemistry and Biomolecular Sciences, University of Ottawa 150 Louis Pasteur Ottawa ON K1N 6N5 Canada
  4. 4Institute for Methods and Instrumentation for Synchrotron Radiation Research, Helmholtz-Zentrum Berlin für Materialen and Energie GmbH Albert-Einstein-Straße 15 12489 Berlin Germany
  5. 5Canada Research Chair in Molecular Photonic, Department of Chemistry and Biomolecular Sciences, University of Ottawa 25 Templeton Street Ottawa ON K1N 6N5 Canada
  6. 6Ultrafast Quantum Photonics Group, National Research Council Canada 100 Sussex Drive Ottawa ON, K1A 0R6 Canada
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Abstract

Push–pull chromophores typically have a D–π–A molecular architecture with an electron-rich donor group D and an electron-poor acceptor group A, linked by aromatic π units. Here, using the prototypical push–pull chromophore 4-(dimethylamino)benzonitrile (DMABN) in solvents of varying polarity, we demonstrate that time-resolved soft X-ray absorption spectroscopy (XAS), combined with state-of-the-art ab initio quantum chemical simulations, provides quantitative insight into how changes in frontier molecular orbital interactions determine the charge-transfer properties of the molecule. Exploiting the element-specific sensitivity of XAS, we characterize the electronic structures of the locally excited and charge-transfer states within the first singlet excited-state manifold and, in addition, unambiguously identify the early-time population of a triplet state. Our results suggest a common underlying mechanism governing the charge redistribution and population dynamics of the excited electronic states in DMABN, with implications for controlling the photophysical properties of push–pull chromophores in charge-transfer applications.

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Cite

BibTeXRIS
BibTeX
@article{kurucz2026coreshell,
  title = {{A core–shell spectroscopic perspective on solution phase charge transfer in photoexcited push–pull chromophores}},
  author = {Mate Kurucz and Marc-Oliver Winghart and Debkumar Rana and Victoria Kabanova and Jibrael Rolston and Martha Yaghoubi Jouybari and Mattis Fondell and Sebastian Eckert and Philippe Wernet and Albert Stolow and Arnaud Rouzée and Michael S. Schuurman and Erik T. J. Nibbering},
  journal = {Chemical science},
  year = {2026},
  month = oct,
  doi = {10.1039/d6sc06430b},
  url = {https://europepmc.org/article/PMC/PMC13725622},
  note = {CC BY-NC},
}
RIS
TY  - JOUR
TI  - A core–shell spectroscopic perspective on solution phase charge transfer in photoexcited push–pull chromophores
AU  - Mate Kurucz
AU  - Marc-Oliver Winghart
AU  - Debkumar Rana
AU  - Victoria Kabanova
AU  - Jibrael Rolston
AU  - Martha Yaghoubi Jouybari
AU  - Mattis Fondell
AU  - Sebastian Eckert
AU  - Philippe Wernet
AU  - Albert Stolow
AU  - Arnaud Rouzée
AU  - Michael S. Schuurman
AU  - Erik T. J. Nibbering
PY  - 2026
DA  - 2026/10/15
JO  - Chemical science
DO  - 10.1039/d6sc06430b
UR  - https://europepmc.org/article/PMC/PMC13725622
AB  - Push–pull chromophores typically have a D–π–A molecular architecture with an electron-rich donor group D and an electron-poor acceptor group A, linked by aromatic π units. Here, using the prototypical push–pull chromophore 4-(dimethylamino)benzonitrile (DMABN) in solvents of varying polarity, we demonstrate that time-resolved soft X-ray absorption spectroscopy (XAS), combined with state-of-the-art ab initio quantum chemical simulations, provides quantitative insight into how changes in frontier molecular orbital interactions determine the charge-transfer properties of the molecule. Exploiting the element-specific sensitivity of XAS, we characterize the electronic structures of the locally excited and charge-transfer states within the first singlet excited-state manifold and, in addition, unambiguously identify the early-time population of a triplet state. Our results suggest a common underlying mechanism governing the charge redistribution and population dynamics of the excited electronic states in DMABN, with implications for controlling the photophysical properties of push–pull chromophores in charge-transfer applications.
SN  - 2041-6520
SN  - 2041-6539
ER  -