Rational design of triplet sensitizers for the transfer of excited state photochemistry from UV to visible

Luke D. Elliott, Surajit Kayal, Michael W. George, Kevin Booker-Milburn

Research output: Journal PublicationArticlepeer-review

65 Citations (Scopus)


Time Dependent Density Functional Theory has been used to assist the design and synthesis of a series thioxanthone triplet sensitizers. Calculated energies of the triplet excited state (ET) informed both the type and position of auxochromes placed on the thioxanthone core, enabling fine-tuning of the UV-vis absorptions and associated triplet energies. The calculated results were highly consistent with experimental observation in both the order of the λmax and ET values. The synthesized compounds were then evaluated for their efficacies as triplet sensitizers in a variety of UV and visible light preparative photochemical reactions. The results of this study exceeded expectations; in particular [2 + 2] cycloaddition chemistry that had previously been sensitized in the UV was found to undergo cycloaddition at 455 nm (blue) with a 2- to 9-fold increase in productivity (g/h) relative to input power. This study demonstrates the ability of powerful modern computational methods to aid in the design of successful and productive triplet sensitized photochemical reactions.

Original languageEnglish
Pages (from-to)14947-14956
Number of pages10
JournalJournal of the American Chemical Society
Issue number35
Publication statusPublished - 2 Sept 2020

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


Dive into the research topics of 'Rational design of triplet sensitizers for the transfer of excited state photochemistry from UV to visible'. Together they form a unique fingerprint.

Cite this