Login / Signup

Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds.

Monica MoralAmparo NavarroÁngel José Pérez-JiménezJuan Carlos Sancho-García
Published in: The journal of physical chemistry. A (2020)
We theoretically investigate here by means of DFT methods how the selective substitution in cyclic organic nanorings composed of pyrene units may promote semiconducting properties, analyzing the energy needed for a hole- or electron-transfer accommodation as a function of the substitution pattern and the system size (i.e., number of pyrene units). We choose to study both [3]Cyclo-2,7-pyrenylene ([3]CPY) and [4]Cyclo-2,7-pyrenylene ([4]CPY) compounds, the latter already synthesized, with substituents other than hydrogen acting in ipso and ortho positions, as well as the effect of the per-substitution. As substituents, we selected a set of electroactive halogen atoms (F, Cl, and Br) and groups (CN) to disclose structure-property relationships allowing thus to anticipate the use of these systems as organic molecular semiconductors.
Keyphrases
  • electron transfer
  • solar cells
  • molecular docking
  • perovskite solar cells
  • water soluble
  • density functional theory
  • squamous cell carcinoma
  • single molecule
  • molecular dynamics