ArticleChemical science2022
Reducing the internal reorganization energy
Article in Chemical science, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed, 38 citations in OpenAlex.
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- Energy Gap Law-Harnessing Design of Highly Second Near-Infrared Emissive 34π-Annulated Porphyrinoids for In Vivo Imaging.Journal of the American Chemical Society · 2025Article
- Energy Transfer Mechanisms in Large Low-Bandgap Polymers from Time-Resolved Experiments and Nonadiabatic Molecular Dynamics Calculations.Chemistry of materials : a publication of the American Chemical Society · 2025Article
- Effect of the Number of Phenylcarbazole Units Adorned to the Silicon Atom for High Triplet Energy with High Charge Mobility.Molecules (Basel, Switzerland) · 2025Article
- Supramolecular engineering cascade regulates NIR-II J-aggregates to improve photodynamic therapy.Chemical science · 2024Article
- Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.Journal of molecular modeling · 2024Article
- Ambipolar Charge Transport in Organic Semiconductors: How Intramolecular Reorganization Energy Is Controlled by Diradical Character.Molecules (Basel, Switzerland) · 2023Article
- Identification via Virtual Screening of Emissive Molecules with a Small Exciton-Vibration Coupling for High Color Purity and Potential Large Exciton Delocalization.The journal of physical chemistry letters · 2023Article
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The magnitude of the reorganization energy is closely related to the nonradiative relaxation rate, which affects the photoemission quantum efficiency, particularly for the emission with a lower energy gap toward the near IR (NIR) region. In this study, we explore the relationship between the reorganization energy and the molecular geometry, and hence the transition density by computational methods using two popular models of NIR luminescent materials: (1) linearly conjugated cyanine dyes and (2) electron donor-acceptor (D-A) composites with various degrees of charge transfer (CT) character. We find that in some cases, reorganization energies can be significantly reduced to 50% despite slight structural modifications. Detailed analyses indicate that the reflection symmetry plays an important role in linear cyanine systems. As for electron donor-acceptor systems, both the donor strength and the substitution position affect the relative magnitude of reorganization energies. If CT is dominant and creates large spatial separation between HOMO and LUMO density distributions, the reorganization energy is effectively increased due to the large electron density variation between S
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