计算机与应用化学
計算機與應用化學
계산궤여응용화학
COMPUTERS AND APPLIED CHEMISTRY
2006年
6期
519-522
,共4页
C60-P衍生物%电荷分离态%AM1
C60-P衍生物%電荷分離態%AM1
C60-P연생물%전하분리태%AM1
derivatives of C60-P%charge-separated state%AM1
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.
用半經驗AM1法研究N-甲基-2-(5-甲基-噻吩)-吡咯併[3,4]C60(MTPC)衍生物的分子軌道,電荷分佈,幾何構型.計算結果顯示,分子(C)具有較低的躍遷能.HOMO軌道主要分佈在雜環上,LUMO軌道則主要分佈在C60上。電荷從富電子的噻吩環嚮缺電子體C60轉移.預測(C)可能在基態下產生長壽命的電荷分離態.
용반경험AM1법연구N-갑기-2-(5-갑기-새분)-필각병[3,4]C60(MTPC)연생물적분자궤도,전하분포,궤하구형.계산결과현시,분자(C)구유교저적약천능.HOMO궤도주요분포재잡배상,LUMO궤도칙주요분포재C60상。전하종부전자적새분배향결전자체C60전이.예측(C)가능재기태하산생장수명적전하분리태.
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.
