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Peer-reviewedCC BYJournal of chemical theory and computation

Mechanical Tuning of Singlet-Triplet Resonance for Efficient Triplet-Triplet Annihilation Upconversion.

  • Edgard Miranda-Sáenz1,2
  • Pedro B Coto1
  • Luis Manuel Frutos2,3
  1. 1Nanomaterials and Nanotechnology Research Center (CINN) Spanish National Research Council (CSIC) and Donostia International Physics Center (DIPC), Avenida de la Vega 4-6, El Entrego33940, Spain.
  2. 2Universidad de Alcalá, Departamento de Química Analítica, Química Física e Ingeniería Química, Grupo de Reactividad y Estructura Molecular (RESMOL), Alcalá de Henares, 28805Madrid, Spain.
  3. 3Universidad de Alcalá, Instituto de Investigación Química 'Andrés M. del Río'' (IQAR), Alcalá de Henares, 28805Madrid, Spain.
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Abstract

Triplet-triplet annihilation upconversion depends on a near-resonant energetic balance between the relevant singlet and triplet excited states. Here we introduce a computational framework for mechanically tuning this balance by applying an external force that permits to locate the molecular geometry reaching the singlet-triplet resonance condition, i.e., ES1 - ES0 = 2(ET1 - ES0). Our approach formulates this problem as a constrained optimization in which the force magnitude is minimized while enforcing the target energetic resonance condition. Using a local quadratic model for the triplet-state potential energy surface together with a linearized description of the relevant energy gaps, we derive a minimum-force update procedure to obtain the optimal displacement and the associated external force. The resulting algorithm provides the mechanically controlled geometry and the optimal force vector required to reach it. The method offers a practical computational route to identify mechanically accessible structures with improved upconversion characteristics, paving the way for the design of mechanoresponsive chromophores and materials with stress-tunable optical behavior.

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Cite

BibTeXRIS
BibTeX
@article{mirandasaenz2026mechanical,
  title = {{Mechanical Tuning of Singlet-Triplet Resonance for Efficient Triplet-Triplet Annihilation Upconversion.}},
  author = {Edgard Miranda-Sáenz and Pedro B Coto and Luis Manuel Frutos},
  journal = {Journal of chemical theory and computation},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jctc.6c01488},
  url = {https://europepmc.org/article/MED/42917282},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Mechanical Tuning of Singlet-Triplet Resonance for Efficient Triplet-Triplet Annihilation Upconversion.
AU  - Edgard Miranda-Sáenz
AU  - Pedro B Coto
AU  - Luis Manuel Frutos
PY  - 2026
DA  - 2026/10/01
JO  - Journal of chemical theory and computation
DO  - 10.1021/acs.jctc.6c01488
UR  - https://europepmc.org/article/MED/42917282
AB  - Triplet-triplet annihilation upconversion depends on a near-resonant energetic balance between the relevant singlet and triplet excited states. Here we introduce a computational framework for mechanically tuning this balance by applying an external force that permits to locate the molecular geometry reaching the singlet-triplet resonance condition, i.e., ES1 - ES0 = 2(ET1 - ES0). Our approach formulates this problem as a constrained optimization in which the force magnitude is minimized while enforcing the target energetic resonance condition. Using a local quadratic model for the triplet-state potential energy surface together with a linearized description of the relevant energy gaps, we derive a minimum-force update procedure to obtain the optimal displacement and the associated external force. The resulting algorithm provides the mechanically controlled geometry and the optimal force vector required to reach it. The method offers a practical computational route to identify mechanically accessible structures with improved upconversion characteristics, paving the way for the design of mechanoresponsive chromophores and materials with stress-tunable optical behavior.
SN  - 1549-9618
SN  - 1549-9626
ER  -