Abstract In this research, a series of Ru(II) complexes, ([Ru(1-7)(ina)(NCS)2] (1-7=5-[6-(5-mercapto-1,3,4-oxadiazol-2-yl)pyridin- 2-yl]-1,3,4-oxadiazole-2-thiol’s, ina=isonicotinic acid) were synthesized and characterized using different spectroscopic and analytic techniques, such as NMR, UV, IR, CV and CHN. Also, the new complexes were used in dye-sensitized solar cells (DSSC) as sensitizers. Current-voltage characteristics showed that the modifications of ligands clearly affected DSSC yield. Additionally, DFT calculations were performed and showed locations of frontier molecular orbitals of the complexes. While the locations of HOMO and HOMO – 1 orbitals are on Ru(II) metal center and SCN− ligands, the location of LUMO and LUMO + 1 orbitals are on the 1-7 ligands.

中文翻译：

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染料敏化太阳能电池含吡啶配体的Ru(II)配合物的合成、表征及应用

摘要 本研究中，一系列 Ru(II) 配合物，([Ru(1-7)(ina)(NCS)2] (1-7=5-[6-(5-mercapto-1,3,4 -恶二唑-2-基)吡啶-2-基]-1,3,4-恶二唑-2-硫醇，ina=异烟酸)使用不同的光谱和分析技术，如NMR、UV、IR、 CV 和 CHN。此外，新配合物被用于染料敏化太阳能电池 (DSSC) 作为敏化剂。电流-电压特性表明配体的修饰明显影响 DSSC 产率。此外，进行了 DFT 计算并显示了前沿分子的位置HOMO 和 HOMO – 1 轨道的位置在 Ru(II) 金属中心和 SCN− 配体上，而 LUMO 和 LUMO + 1 轨道的位置在 1-7 配体上。