Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer

Fay, Thomas P.; Limmer, David T.

doi:10.1039/d4sc01369g

Cited by 5 publications

(1 citation statement)

References 83 publications

(137 reference statements)

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“…In particular, electron transfers, proton-coupled electron transfers, radiationless transitions, photodissociation, electronic absorption and emission spectroscopy, and other light–matter interactions including those in polaritonic chemistry can be studied in the same way. Large tunneling enhancements have also been predicted in photosensitization reactions, , and instanton theory is also being developed for this direction . In bridge-mediated electron transfers, there are three (or more) electronic states, and the instanton approach can be generalized straightforwardly to treat the multiple hops .…”

Section: Discussionmentioning

confidence: 99%

Nonadiabatic Tunneling in Chemical Reactions

Richardson

2024

J. Phys. Chem. Lett.

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Section: Discussionmentioning

confidence: 99%

Nonadiabatic Tunneling in Chemical Reactions

Richardson

2024

J. Phys. Chem. Lett.

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ONOO- regulating ICT of mitochondria-targeted photosensitizers to enhance Type-I photochemical reactions

Feng,

Zhong,

Yang

et al. 2025

Sensors and Actuators B: Chemical

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Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators

Fay,

Ferré,

Huix-Rotllant

2024

J. Chem. Theory Comput.

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Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially when the excitation involves a significant degree of charge reorganization. The direct reaction field (DRF) approach, which has seen a recent revival of interest, provides a powerful framework for describing these interactions in quantum mechanics/molecular mechanics (QM/MM) models of systems, where a small subsystem of interest is described using quantum chemical methods and the remainder is treated with a simple MM force field. In this paper we show how the DRF approach can be combined with the electrostatic potential fitted (ESPF) multipole operator description of the QM region charge density, which significantly improves the efficiency of the method, particularly for large MM systems, and for typical calculations effectively eliminates the dependence on MM system size. We also show how the DRF approach can be combined with fluctuating charge descriptions of the polarizable environment, as well as previously used atom-centered dipole-polarizability based models. We further show that the ESPF-DRF method provides an accurate description of molecular interactions in both ground and excited electronic states of the QM system and apply it to predict the gas to aqueous solution solvatochromic shifts in the UV/visible absorption spectrum of acrolein.

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Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer

Abstract: Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate...

Cited by 5 publications

References 83 publications

Nonadiabatic Tunneling in Chemical Reactions

Nonadiabatic Tunneling in Chemical Reactions

ONOO- regulating ICT of mitochondria-targeted photosensitizers to enhance Type-I photochemical reactions

Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators

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