摘要
用半经验AM 1法研究了C60-P-苯并咪唑衍生物的分子轨道、电荷分布和几何构型.计算结果显示:分子(1)具有较低的跃迁能,LUM O轨道分布在C60上,电荷从取代基向C60转移.预测(1)可能在基态下产生长寿命的电荷分离态.
The structure and electronic properties of the derivertives of benzimidazole-C60-P have been studied by using AM1 method. The results calculated indicated that the compound （1） 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. A long lived charge-separated state may occur in the objective compound （1）.
出处
《华中师范大学学报（自然科学版）》
CAS
CSCD
2005年第3期358-361,共4页
Journal of Central China Normal University：Natural Sciences
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)
