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

分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》

ZHANG Jian-Fu MIAO Ti-Fang ZHANG Zhi-Qiang LI Shuang LUO Yao

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

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