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Charge migration (CM) is a coherent attosecond process that involves themovement of localized holes across a molecule. To determine the relationshipbetween a molecule's structure and the CM dynamics it exhibits, we performsystematic studies of para-functionalized bromobenzene molecules(X-C$_6$H$_4$-R) using real-time time-dependent density functional theory. Weinitiate valence-electron dynamics by emulating rapid strong-field ionizationleading to a localized hole on the bromine atom. The resulting CM, which takeson the order of 1 fs, occurs via an X localized to C$_6$H$_4$ delocalized to Rlocalized mechanism. Interestingly, the hole contrast on the acceptorfunctional group increases with increasing electron donating strength. Thistrend is well-described by the Hammett sigma value of the group, which is acommonly used metric for quantifying the effect of functionalization on thechemical reactivity of benzene derivatives. These results suggest that simpleattochemistry principles and a density-based picture can be used to predict andunderstand CM.

Attochemistry Regulation of Charge Migration