Electronic Relaxation Pathways in Heavy-Atom-Free Photosensitizers Absorbing Near-Infrared Radiation and Exhibiting High Yields of Singlet Oxygen Generation

J Am Chem Soc. 2021 Feb 24;143(7):2676-2681. doi: 10.1021/jacs.0c13203. Epub 2021 Feb 15.

Abstract

Heavy-atom-free photosensitizers (HAF-PSs) based on thionation of carbonyl groups of readily accessible organic compounds are rapidly emerging as a versatile class of molecules. However, their photochemical properties and electronic relaxation mechanisms are currently unknown. Investigating the excited-state dynamics is essential to understand their benefits and limitations and to develop photosensitizers with improved photochemical properties. Herein, the photochemical and electronic-structure properties of two of the most promising HAF-PSs developed to date are revealed. It is shown that excitation of thio-4-(dimethylamino)naphthalamide and thionated Nile Red with near-infrared radiation leads to the efficient population of the triplet manifold through multiple relaxation pathways in hundreds of femtoseconds. The strong singlet-triplet couplings in this family of photosensitizers should enable a broad range of applications, including in photodynamic therapy, photocatalysis, photovoltaics, organic LEDs, and photon up-conversion.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Humans
  • Infrared Rays*
  • Neoplasms / drug therapy
  • Oxazines / chemistry
  • Photochemotherapy
  • Photosensitizing Agents / chemistry*
  • Photosensitizing Agents / therapeutic use
  • Quantum Theory
  • Singlet Oxygen / chemistry
  • Singlet Oxygen / metabolism*
  • Sulfhydryl Compounds / chemistry

Substances

  • Oxazines
  • Photosensitizing Agents
  • Sulfhydryl Compounds
  • Singlet Oxygen
  • nile red