Spectroscopic properties and singlet oxygen production by the compound ethyl 3,12-dioxopyran[3,2-a]xanthone-2-carboxylate

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov:115:610-6. doi: 10.1016/j.saa.2013.06.087. Epub 2013 Jul 3.

Abstract

The steady state and time resolved experiments together with absorption and emission spectroscopies and quantum chemical calculations have been employed to investigate spectroscopic properties of a xanthone-type compound (ethyl 3,12-dioxopyran[3,2-a]xanthone-2-carboxylate). The spectroscopic data show good agreement with results obtained from quantum chemical calculations. Additionally, this compound shows expressive quantum efficiency for triplet population and a quantum efficiency of singlet oxygen generation very close to unity. Correlations between the nature of singlet and triplet excited states and spectroscopic properties were performed in order to understand the high quantum efficiency of singlet oxygen generation by this compound.

Keywords: Absorption; DFT and TD-DFT; Emission; PUVA therapy; Singlet oxygen; Xanthone.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Absorption
  • Computer Simulation
  • Electrons
  • Quantum Theory
  • Singlet Oxygen / chemistry*
  • Solvents
  • Spectrometry, Fluorescence
  • Static Electricity
  • Thermodynamics
  • Xanthones / chemistry*

Substances

  • Solvents
  • Xanthones
  • ethyl-3,12-dioxopyran(3,2-a)xanthone-2-carboxylate
  • Singlet Oxygen
  • xanthone