C_(60)-P-三苯硼嗪单对位取代物的结构和电子性质的AM1研究  

Theoretical study on the structure and electronic spectra of the deriatives of C_(60)-P-triphenyl borazinc

作　　者：蒋成[1] 蒋启军[2] 

机构地区：[1]孝感学院教务处,湖北孝感432100 [2]孝感学院化学系,湖北孝感432100

出　　处：《计算机与应用化学》2007年第11期1543-1546,共4页Computers and Applied Chemistry

摘　　要：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.Geometries and electronic structures of C60-P-triphenyl borazinc were studied by semi-empirical AM1 method. The results showed that the side chain of C60-P-triphenyl borazinc and C60 acted on each other and presented on a curved state to form a kind of particular half-packed space structure. The HOMO mainly was located on the triphenyl borazinc moiety, and the LUMO was mainly located on the C60 moiety. It can be predicted that C60-P-triphenyl borazinc containing the electron-donating group would produce long lifetime charge-separated state when excited.

关 键 词：C60-P衍生物 电子光谱 电荷分离态 AM1 

分 类 号：O657.3[理学—分析化学]