N-甲基-2-(5-甲基-噻吩)-吡咯并[3，4]C_(60)(MTPC)衍生物的分子结构和几何构型的理论研究(英文)  

Theoretical study on the molecular structures and geometrical conformations of the deriatives of N-Methyl-2-(5-Me-Thiophene)-Pynolo[3,4]C/_(60)(MTPC)

作　　者：蒋启军[1] 钟少锋[2] 蒋成[3] 

机构地区：[1]孝感学院化学系,湖北孝感432000 [2]中科院等离子体物理研究所,安徽合肥230031 [3]孝感学院计科系,湖北省孝感432000

出　　处：《计算机与应用化学》2006年第6期519-522,共4页Computers and Applied Chemistry

摘　　要：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 molecular orbitals, electronic distributions and geometrical conformations of three derivatives of 2-（5-Me-thiophene）-C60-P have been studied by using semi-experimental AM1 method. The calculated results indicate that Compound C has a lower energy difference between HOMO and LUMO. The electron cloud on unoccupied frontier orbitals mainly comes from the contribution of C60, while the electron cloud on occupied frontier orbitals mainly concentrates at oligo-thiophene. And the electrons transter from thiophene to C60. A long-lived charge-separated state may occur in the objective Compound C.

关 键 词：C60-P衍生物 电荷分离态 AM1 

分 类 号：O6[理学—化学]