Skip to content
DraconiticResearch
Search Sources API
201,683 studies31 sourcesUpdated 54 min ago
Peer-reviewedCC BYThe journal of physical chemistry letters

How β-Ionone Ring Dynamics and Conformational Heterogeneity Control Carotenoid Photophysics.

  • V K Jaiswal1
  • L Uboldi2
  • A Bonvicini1,3
  • A Nenov1
  • M Garavelli1
  • L Muccioli1
  • D Polli2
  • H Hashimoto4
  • Chiasa Uragami4
  • G Cerullo2
  • F Segatta1
4 affiliations
  1. 1Dipartimento di Chimica Industriale "Toso Montanari", Università di Bologna - Alma Mater Studiorum, Via Piero Gobetti 85, 40129Bologna, Italy.
  2. 2Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, I-20133, Milano, Italy.
  3. 3Theoretical Chemistry Laboratory, Unit of Theoretical and Structural Physical Chemistry, Namur Institute of Structured Matter, University of Namur, B-5000Namur, Belgium.
  4. 4Department of Applied Chemistry for Environment, Graduate School of Science and Technology, Kwansei Gakuin University, 1 Gakuen-Uegahara, Sanda669-1330, Japan.
Read full textPDFDOICite

Abstract

Carotenoid ultrafast photophysics has been studied for decades, but fully resolving their excited-state relaxation mechanisms remains a central, driving pursuit. Here, we investigate mini-β-carotene (m5) as a tractable model system, coupling high time-resolution transient absorption spectroscopy with ab-initio high-level multireference quantum chemistry calculations. We reveal the key and often overlooked role of the β-ionone ring-backbone torsional coordinate, which acts as a dynamic "conjugation length control knob" during excited-state relaxation. The torsion of these rings produces ground-state conformational heterogeneity that shapes excited-state spectroscopic signatures and governs the non-radiative relaxation pathway. Explicitly accounting for this coordinate allows us to decipher the ultrafast dynamics and provide a unified interpretation of the experimental transient absorption spectral features. We introduce a general framework based on ring-backbone coupling that bridges simple polyenes and complex carotenoids across varying chain lengths.

Related

  1. Conformational heterogeneity and vibrational signatures of dAMP in aqueous solution revealed by high-accuracy machine-learning potentials
    Laurie Stevens, Riccardo Martina, Indrani Bhattacharya +4
    Communications ChemistryPeer-reviewedCC BY 4.0Full textAtomic, molecular & optical physicsCrossref
  2. mdRNAcat: A Molecular Dynamics RNA Catalog of REST2 Conformational Ensembles
    Anton E. Dorn, Emile de Bruyn, Fabrice von der Lehr +3
    arXivPreprintarXiv licenceFull textBiophysicsBiological & medical physicsarXiv
  3. Bicarbonate/carbonic acid equilibria in aqueous solutions: Conformational Dynamics, Ion-Pair Speciation, and Free Energy Landscapes from Ab Initio Molecular Dynamics and Metadynamics
    Prabhat Prakash, Karnamohit Ranka, Frances A. Houle +1
    arXivPreprintCC BY-NC-ND 4.0Full textPhysical chemistryCondensed matterarXiv
  4. Unifying non-Markovian Dynamics and Agent Heterogeneity in Scalable Stochastic Networks
    Aurelien Pelissier, Miroslav Phan, Didier Le Bail +2
    Nature CommunicationsPeer-reviewedCC BY 4.0Full text3 citedMathematical physicsStatistical & nonlinear physicsHALarXiv
  5. Tilt control of coverage heterogeneity for hard spherocylinders locked on a sphere
    Jonathan Washburn, Hartmut Löwen, Elshad Allahyarov
    arXivPreprintarXiv licenceFull textCondensed matterarXiv

Cite

BibTeXRIS
BibTeX
@article{jaiswal2026βionone,
  title = {{How β-Ionone Ring Dynamics and Conformational Heterogeneity Control Carotenoid Photophysics.}},
  author = {V K Jaiswal and L Uboldi and A Bonvicini and A Nenov and M Garavelli and L Muccioli and D Polli and H Hashimoto and Chiasa Uragami and G Cerullo and F Segatta},
  journal = {The journal of physical chemistry letters},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jpclett.6c02098},
  url = {https://europepmc.org/article/MED/42917148},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - How β-Ionone Ring Dynamics and Conformational Heterogeneity Control Carotenoid Photophysics.
AU  - V K Jaiswal
AU  - L Uboldi
AU  - A Bonvicini
AU  - A Nenov
AU  - M Garavelli
AU  - L Muccioli
AU  - D Polli
AU  - H Hashimoto
AU  - Chiasa Uragami
AU  - G Cerullo
AU  - F Segatta
PY  - 2026
DA  - 2026/10/01
JO  - The journal of physical chemistry letters
DO  - 10.1021/acs.jpclett.6c02098
UR  - https://europepmc.org/article/MED/42917148
AB  - Carotenoid ultrafast photophysics has been studied for decades, but fully resolving their excited-state relaxation mechanisms remains a central, driving pursuit. Here, we investigate mini-β-carotene (m5) as a tractable model system, coupling high time-resolution transient absorption spectroscopy with ab-initio high-level multireference quantum chemistry calculations. We reveal the key and often overlooked role of the β-ionone ring-backbone torsional coordinate, which acts as a dynamic "conjugation length control knob" during excited-state relaxation. The torsion of these rings produces ground-state conformational heterogeneity that shapes excited-state spectroscopic signatures and governs the non-radiative relaxation pathway. Explicitly accounting for this coordinate allows us to decipher the ultrafast dynamics and provide a unified interpretation of the experimental transient absorption spectral features. We introduce a general framework based on ring-backbone coupling that bridges simple polyenes and complex carotenoids across varying chain lengths.
SN  - 1948-7185
ER  -