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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 | |
| 引用本文： | 蒋启军,钟少锋,蒋成.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[J].计算机与应用化学,2006,23(6):519-522. |
| 作者姓名： | 蒋启军 钟少锋 蒋成 |
| 作者单位： | 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 |
| 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。 |
| 关 键 词： | C_(60)-P衍生物 电荷分离态 AM1 |
| 文章编号： | 1001-4160（2006）06-519-522 |
| 收稿时间： | 2006-01-17 |
| 修稿时间： | 2006-01-172006-04-10 |
Theoretical study on the molecular structures and geometrical conformations of the deriatives of N - Methyl - 2 -(5-Me-Thiophene) -Pynolo[3,4]C60(MTPC) |
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| Jiang Qijun,Zhong Shaofeng,Jiang Cheng.Theoretical study on the molecular structures and geometrical conformations of the deriatives of N - Methyl - 2 -(5-Me-Thiophene) -Pynolo[3,4]C60(MTPC)[J].Computers and Applied Chemistry,2006,23(6):519-522. | |
| Authors: | Jiang Qijun Zhong Shaofeng Jiang Cheng |
| Affiliation: | 1. Department of Chemistry, Xiaogan University, Xiaogan, 432000, Hubei Province, China, 2. Institute of Plasma Physics, Chinese Academy of Sciences, Hefei, 230031, Anhui Province, China; 3. Department of Computer Science, Xiaogan University, Xiaogan, 432000, Hubei Province, China |
| Abstract: | The molecular orbitals,electronic distributions and geometrical conformations of three derivatives of 2-(5-Me-thiophene)-C_(60)-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 C_(60),while the electron cloud on occupied frontier orbitals mainly concentrates at oligo-thiophene. And the electrons transter from thiophene to C_(60).A long-lived charge-separated state may occur in the objective Compound C. |
| Keywords: | derivatives of C_(60)-P charge-separated state AM1 |
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