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A Configurationally Stable Helical Indenofluorene.

Álvaro Martínez-PinelLuis LezamaJuan Manuel CuervaRaquel CasaresVictor BlancoCarlos M CruzAlba Millán
Published in: Organic letters (2024)
We report the synthesis and study of the optoelectronic, magnetic, and chiroptical properties of a helically chiral diradicaloid based on dibenzoindeno[2,1- c ]fluorene. The molecule shows a small HOMO-LUMO gap and a moderate singlet-triplet gap, which agrees with the results of DFT calculations. The helical structure of the compound, confirmed by X-ray diffraction, is configurationally stable, which allows the isolation of both enantiomers and the evaluation of the chiroptical properties (ECD).
Keyphrases
  • density functional theory
  • high resolution
  • molecular dynamics
  • molecular dynamics simulations
  • molecular docking
  • magnetic resonance imaging
  • dual energy
  • mass spectrometry
  • simultaneous determination
  • monte carlo