文摘
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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]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转移。预测(C)可能在基态下产生长寿命的电荷分离态。 |
其他语种文摘
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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. |
来源
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计算机与应用化学
,2006,23(6):519-522 【核心库】
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关键词
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C60-P衍生物
;
电荷分离态
;
AM1
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地址
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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, 孝感, 432000
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语种
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中文 |
文献类型
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研究性论文 |
ISSN
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1001-4160 |
学科
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化学 |
文献收藏号
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CSCD:2550917
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