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用半经验AM1法研究N-甲基-2-(5-甲基,噻吩)-吡咯并[3,4]C_(60)(MTPC)衍生物的分子轨道,电荷分布,几何构型。计算结果显示,分子(C)具有较低的跃迁能。HOMO轨道主要分布在杂环上,LUMO轨道则主要分布在C_(60)上。电荷从富电子的噻吩环向缺电子体C_(60)种转移。预测(C)可能在基态下产生长寿命的电荷分离态。
The semi-empirical AM1 method was used to study the molecular orbital, charge distribution and geometry of N-methyl-2- (5-methylthiophene) -pyrrolo [3,4] C_ (60) The calculation results show that the molecular (C) has a lower transition energy. The HOMO orbitals are mainly distributed on the heterocycles, while the LUMO orbitals are mainly distributed on the C 60. Charge transfer from electron-rich thiophene rings to electron-deficient C_ (60) species. It is predicted (C) that a long-lived charge-separated state may be produced in the ground state.