Dibenzo-p-dioxin: Twisted and puckered excited state molecular geometries

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The title compound is generally acknowledged to have a planar D2h symmetrical molecular geometry in the ground state S0, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S1 and T1. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S1) a twisted, propeller-like geometry with D2 symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T1).
Original languageEnglish
Article number112551
JournalComputational and Theoretical Chemistry
Issue number1164
Number of pages4
Publication statusPublished - 15 Sep 2019


  • Dibenzo-p-dioxin
  • Excited state nuclear configurations
  • Density functional theory (DFT)
  • Time-dependent DFT
  • Double hybrid methods
  • Configuration interactio
  • Triplet spin populations

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