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利用半经验AM1法研究了富勒烯C_(60)-P-三苯硼嗪单对位(110号位次)取代物的几何构型、电子结构和相关能量。研究结果显示,富勒烯C_(60)-P-三苯硼嗪单对位取代物中的侧链与C_(60)发生作用,并向C_(60)部分呈弯曲状态,从而形成一种独特的半包裹C_(60)的空间构型体系。而且它们的HOMO轨道主要分布在三苯硼嗪部分,而LUMO轨道则主要分布在V_(60)上.理论预测连有供电子基(-CH_3)的C_(60)-P-三苯硼嗪单对位取代物很有可能在激发态下产生更长寿命的电荷分离态.
The semi-empirical AM1 method was used to study the geometrical configuration, electronic structure and related energies of the single para (110th) substitution of fullerene C_ (60) -P-triphenylborazine. The results showed that the side chain of single-para-substituted fullerene C 60 -P -triphenylboronic acid interacted with C 60 and bent to the C 60 part, Unique semi-parcel C_ (60) spatial configuration system. And their HOMO orbitals are mainly distributed in the tribenzoborazine part, while the LUMO orbitals are mainly distributed on the V 60. The theoretical predictions of the C_ (60) -P-triphenylborzine with an electron-donor group (-CH_3) Single-para substitutions are likely to produce longer-lived charge-separated states in the excited state.