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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.

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