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

作者：Qi Dongdong; Zhang Lijuan; Zhao Luyang; Cai Xue; Jiang Jianzhuang^*

来源：ChemPhysChem, 2012, 13(8): 2046-2050.

DOI：10.1002/cphc.201200076

• density functional calculations
• electron transfer
• energy conversion
• host-guest systems
• porphyrinoids

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.

• 出版日期2012-6-4
• 单位北京科技大学; 牡丹江师范学院