A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins

The three-unit homoaromatic electron-delocalizing nature of the benzo-fused tetra(triptycene)porphyrins (TTPs) with a three-dimensional conjugated model is clarified using density functional theory studies. Due to the electron delocalization, the unidirectional photon-induced current of this kind of TTP molecular skeleton with a highest efficiency of about 90?% in the range between 350 and 500 nm gives them great potential as efficient solar antenna collectors. In addition, their active triptycene cups fused at the central porphyrin core render possible potential application in hostguest chemistry.