Subjects: Chemistry >> Physical Chemistry submitted time 2017-11-05 Cooperative journals: 《结构化学》
Abstract： 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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