Just out: Plasmon-induced indirect charge transfer and vibronic stabilization in 4-nitrobenzenethiol
Communications Chemistry, Published online: 04 June 2026; doi:10.1038/s42004-026-02083-7Experiments have linked the plasmon-driven reduction of 4-nitrobenzenethiol (4-NBT) to the presence of transient negative ions and nonthermal multiquantum vibrational excitation, but the molecular nature of the electronically excited anionic state involved in this process remains underexplored. Here, the authors use time-dependent density functional theory to study hot-electron injection in Au5−4-NBT, showing that the NO2 symmetric stretching coordinate is key to accessing a low-lying quartet excited anionic state from which radiative decay can take place.
