【摘要】 利用AM1半经验分子轨道法对所设计的3个富勒烯C60吡咯烷键联噻吩基分子进行优化.计算结果表明,目标物(3)具有较低的跃迁能、较大偶极矩和较高的生成热.LUMO集中分布在C60部分,而HOMO则集中在噻吩环上.通过HOMO和LUMO轨道的比较及电荷分布情况,预测所设计的目标物(3)在基态下可能产生长寿命的电荷分离态.更多还原

【Abstract】 The structure and electronic properties of three derivatives of N-methyl-2-（5-Br-thiophene）-pyrrolo[3.4]C₆₀（MTPC） had been studied by using AM1 method. The calculated results indicated that the compound （3） had a lower energy difference between HOMO and LUMO, larger dipole and higher formation energy than the compound （1） and （2）. It was found that the electron cloud on unoccupied frontier mainly came from the contribution of C₆₀, while the electron cloud on occupied frontier orbitals was mainly concentrated at oligo-thiophene. A long-lived charge-separated state might occur in the compound （3）.更多还原