2022/07/12 by Aderonke S. Folorunso, François Mauger, Folorunso, Aderonke S. +19 · 2 citations
Neuroscience · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Laser-Matter Interactions and Applications #Photoreceptor and optogenetics research #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.2207.05892
openalex publication_date 2022/07/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. To determine the relationship between a molecule's structure and the CM dynamics it exhibits, we perform systematic studies of para-functionalized bromobenzene molecules (X-C6H4-R) using real-time time-dependent density functional theory. We initiate valence-electron dynamics by emulating rapid strong-field ionization leading to a localized hole on the bromine atom. The resulting CM, which takes on the order of 1 fs, occurs via an X localized to C6H4 delocalized to R localized mechanism. Interestingly, the hole contrast on the acceptor functional group increases with increasing electron donating strength. This trend is well-described by the Hammett sigma value of the group, which is a commonly used metric for quantifying the effect of functionalization on the chemical reactivity of benzene derivatives. These results suggest that simple attochemistry principles and a density-based picture can be used to predict and understand CM.