Photoisomerization-coupled electron transfer

Jakub K. Sowa*, Emily A. Weiss, Tamar Seideman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors, and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we investigate a previously unexplored process that we postulate may occur in such systems: an ultrafast electron transfer triggered by a simultaneous photoisomerization of the donor or the acceptor moiety. We propose a theoretical model for this phenomenon and, with the aid of density functional theory calculations, apply it to the case of a dihydropyrene-type photochromic molecular donor. By considering the wavepacket dynamics and the photoisomerization yield, we show that the two processes involved, electron transfer and photoisomerization, are in general inseparable and need to be treated in a unified manner. We finish by discussing how the efficiency of photoisomerization-coupled electron transfer can be controlled experimentally.

Original languageEnglish (US)
Article number034301
JournalJournal of Chemical Physics
Issue number3
StatePublished - Jul 21 2020

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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