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

被引：1
|
作者：
张建夫 [1 ]
苗体方 [2 ]
张智强 [3 ]
李双 [2 ]
罗瑶 [2 ]
机构：
[1] School of Chemistry and Chemical Engineering,Zhoukou Normal University
[2] School of Chemistry and Materials Science,Huaibei Normal University
[3] Department of Material and Chemical Engineering,Zhengzhou Institute of Light Industry
来源：
结构化学 | 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;
D O I：
暂无
中图分类号：
O641.4 [络合物化学（配位化学）];
学科分类号：
070304 ; 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
收藏
页码：37 / 43
页数：7
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