Theoretical Studies on the Excited-state Properties of Ru(II) Polypyridyl Complexes

被引：0

作者：

Zhang Jian-Fu ^{[1
]}

Miao Ti-Fang ^{[2
]}

Zhang Zhi-Qiang ^{[3
]}

Li Shuang ^{[2
]}

Luo Yao ^{[2
]}

机构：

[1] Zhoukou Normal Univ, Sch Chem & Chem Engn, Zhoukou 466001, Peoples R China

[2] Huaibei Normal Univ, Sch Chem & Mat Sci, Huaibei 235000, Peoples R China

[3] Zhengzhou Inst Light Ind, Dept Mat & Chem Engn, Zhengzhou 450002, Henan, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2018年 / 37卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Ru(II) complexes; excited-state lifetimes; DFT; docking model; EFFECTIVE CORE POTENTIALS; MOLECULAR LIGHT SWITCH; DNA-PHOTOCLEAVAGE; RUTHENIUM(II); EFFICIENCY;

D O I：

10.14102/j.cnki.0254-5861.2011-1662

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Using DFT/TDDFT methods, the excited-state lifetimes of Ru(II) polypyridyl complexes were computed accurately and the reason of Ru(II) polypyridyl complexes with long excited-state lifetimes was explained by the electron-transfer distances and HOMO-LUMO gaps. Finally, the photovoltaic conversion efficiencies of complexes were predicted using DFT and docking methods. This work has provided methods of predicting the excited-state lifetimes and photovoltaic conversion efficiencies of Ru(II) polypyridyl complexes.

引用

页码：37 / 43

页数：7

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