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N-甲基-2-（5-甲基-噻吩）-吡咯并[3，4]C₆₀（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）

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【Author】 Jiang Qijun Department of Chemistry,Xiaogan University,Xiaogan,432000,Hubei Province,China, Zhong Shaofeng Institute of Plasma Physics,Chinese Academy of Sciences,Hefei,230031,Anhui Province,China; Jiang Cheng Department of Computer Science,Xiaogan University,Xiaogan,432000,Hubei Province,China

【机构】孝感学院化学系；中科院等离子体物理研究所；孝感学院计科系湖北；孝感； 432000；安徽；合肥； 230031；湖北省；

【摘要】用半经验AM1法研究N-甲基-2-（5-甲基,噻吩）-吡咯并[3,4]C₆₀（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C₆₀上。电荷从富电子的噻吩环向缺电子体C₆₀种转移。预测（C）可能在基态下产生长寿命的电荷分离态。更多还原

【Abstract】 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 AMl 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.更多还原