Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine

Theoretical photochemistry simulations often treat the solvent as static, with only the solute evolving out of equilibrium. However, in polar solvents like water, dynamic solvent effects critically influence photorelaxation. We perform nonadiabatic excited-state molecular dynamics simulations of hep...

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Autore principale:	Laure de Thieulloy (17715972) (author)
Altri autori:	Robson S. Oliboni (1261818) (author), Piotr de Silva (7363553) (author), Luis G. C. Rego (9174444) (author)
Pubblicazione:	2025
Soggetti:	Biophysics Biochemistry Ecology Cancer Computational Biology Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified radical formation relevant providing new insights mediated electron transfer lone pair p involves direct hybridization intermediate carbanion  bypassing hydrogen bonding 7 </ sub 6 </ sub 1 </ sub previously unrecognized solvent mediated photorelaxation pathway heptazine nitrogen atoms heptazine electron transfer explicit solvent fluctuations )< sub >< perform nonadiabatic excited lone pair orbitals 2 </ sub photorelaxation via water )< sub 2 ≤ n </ ≤ 4 state dynamics solute evolving size effects photocatalytic cycle findings highlight drives water critical role
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Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine

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