摘要
用半经验AM1法研究C60-P-2,4,6-三苯硼嗪稠合体的分子轨道,电荷分布,几何构型。计算结果显示,标题物具有较低的跃迁能。HOMO轨道主要分布在杂环上,LUMO轨道则主要分布在C60上。电荷向缺电子体C60转移。理论预测其在基态下可能产生电荷分离态。
The structure and electronic spectra of the derivatives of 2, 4,6-Triphenyl borazinc C60-P have been studied by using AM1 method. The results calculated indicate that the compound have a lower energy difference between HOMO and LUMO,it was found that the electron cloud on unoccupied frontier mainly came from the contribution C60 ,while the electron cloud on occupied frontier orbitals mainly concentrated at Side chain. A long lived charge-separated state
出处
《功能材料》
EI
CAS
CSCD
北大核心
2005年第9期1442-1443,1446,共3页
Journal of Functional Materials
基金
国家自然科学基金资助项目(20231020)
广东省自然科学基金重点资助项目(36585)
关键词
C60-P衍生物
电子光谱
电荷分离态
AM1
2,4,6-triphenyl may occur in the objective compound borazinc C60-P
electronic spectra
charge-separated state
AM1
