以理論計算探討 non-innocent Character of Electron Rich π-extended 8-oxyquinolate Ligands in Ruthenium(II) Bipyridyl 錯合物

Abstract

提升太陽能染料電池的光電轉換效率，一直是科學家努力的目標。本篇研究針對 [Ru(dcbpy)2 (8-OQN)]+ (dcbpy=4, 4'-dicarboxy-2, 2' bipyridyl, and 8-OQN = 8-oxyquinolate)錯合物與 I- 進行電子轉移的分析，模擬過去文獻中染料與 I-/I3- 氧化還原對的反應機制，藉由 [Ru(dcbpy)2(5,7-di-X-8-OQN)]+ (X=H, F, Cl, Br, I, Me)系列的錯合物來計算，觀察推拉電子基對電子轉移能障的影響。

The enhancement of the photoelectric conversion efficiency of dye-sensitized solar cells(DSSC) has been a consistently significant topic to scientist. In this work, we analyze the electron transfer of [Ru(dcbpy)2(8-OQN)]+ (dcbpy=4,4'-dicarboxy-2,2' bipyridyl, and 8-OQN=8-oxyquinolate) with I- , Simulating the reaction mechanism of dye and redox couple (I- /I3- ). Also, we change the complex to [Ru(dcbpy)2(5,7-di-X-8-OQN)]+ (X=H, F, Cl, Br, I, Me) to study the difference of the barrier of electron transfer with different electron push-pull functionalities.