On the complexity of the 1,3-dithiole-2-thione chromophore: UV-Vis polarization spectroscopy and theoretical calculations

Kristin Visby, Jens Spanget-Larsen*

*Corresponding author

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The electronic transitions of 1,3-dithiole-2-thione (DTT) are investigated by Linear Dichroism (LD) spectroscopy in the near-UV and visible regions and by quantum chemical calculations. The LD experiments are performed in the spectral region 46,000 – 20,000 cm–1 (217 - 500 nm) using stretched polyethylene (PE) as an anisotropic solvent. The observed spectral features are compared with electronic transitions calculated by Time-Dependent Density Functional Theory (TD-DFT) considering different functionals and a variety of basis sets. The DTT chromophore is complex and a full elucidation may require the application of more advanced theoretical models with consideration of multiply excited electronic configurations and evaluation of multi-state vibronic couplings.
TidsskriftChemical Physics
Udgave nummer2-3
Antal sider6
StatusUdgivet - 1 aug. 2022


  • Linear Dichroism (LD)
  • Polarization spectroscopy
  • Electronic transitions
  • UV-Vis spectroscopy
  • Time-Dependent Density Functional Theory (TD-DFT)
  • Diffuse basis functions

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