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

本文刊于:《结构化学》 2018年第1期

Ru(Ⅱ) complexes;excited-state lifetimes;

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