TD-DFT theortical studies on electronic structures and spectrum properties for BPh2(mqp)

被引：0

作者：

Tan, K ^{[1
]}

Teng, YL

Kan, YH

Yang, SY

Shi, LL

机构：

[1] Changchun Univ, Coll Environm Ecol & Engn, Seoul 130012, South Korea

[2] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2005年 / 26卷 / 01期

关键词：

BPh2(mqp); TD-DFT; absorption spectrum; emission spectrum;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

BPh2(mqp) was optimized by using ab initio HF and DFT B3LYP theories, and the characteristics of the frontier molecular orbitals and the distribution of energy levels were analyzed. Time Depended Density Function Theory(TD-DFT) B3LYP was employed to investigate the electronic spectrum properties of BPh2(mqp). It is found that the luminescence originates from the pi-->pi* electronic transition among the ligand of mqp. Ornament on the ligand of mqp can affect the distribution of the frontier molecular orbitals and tune the bands of luminescence.

引用

页码：84 / 87

页数：4

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