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

作者： ZHANG Jian-Fu ¹ MIAO Ti-Fang ² ZHANG Zhi-Qiang ³ LI Shuang ² LUO Yao ²
作者单位：

1. School of Chemistry and Chemical Engineering, Zhoukou Normal University, Zhoukou 466001, China

2. (School of Chemistry and Materials Science, Huaibei Normal University, Huaibei 235000, China

3. Department of Material and Chemical Engineering, Zhengzhou Institute of Light Industry, Zhengzhou 450002, China
提交时间：2017-11-05 19:53:11

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

Ru(II) complexes excited-state lifetimes DFT docking model

分类： 化学 >> 物理化学
引用： ChinaXiv:201711.00159 (或此版本 ChinaXiv:201711.00159V1)
DOI:10.12074/201711.00159V1
CSTR:32003.36.ChinaXiv.201711.00159.V1
推荐引用方式： ZHANG Jian-Fu,MIAO Ti-Fang,ZHANG Zhi-Qiang,LI Shuang,LUO Yao.(2017).Theoretical Studies on the Excited-state Properties of Ru(II) Polypyridyl Complexe.结构化学.[ChinaXiv:201711.00159] (点此复制)

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2017-11-05 19:53:11

ChinaXiv:201711.00159V1

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