| Theoretical Studies on the Excited-state Properties of Ru(Ⅱ) Polypyridyl Complexes |
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| 引用本文： | 张建夫,苗体方,张智强,李双,罗瑶.Theoretical Studies on the Excited-state Properties of Ru(Ⅱ) Polypyridyl Complexes[J].结构化学,2018(1). |
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| 作者姓名： | 张建夫 苗体方 张智强 李双 罗瑶 |
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| 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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