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首页> 外文期刊>RSC Advances >Design and synthesis of new Ru-complexes as potential photo-sensitizers: experimental and TD-DFT insights
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Design and synthesis of new Ru-complexes as potential photo-sensitizers: experimental and TD-DFT insights

机译：新汝综合体的设计与合成潜在的照片敏感剂：实验和TD-DFT见解

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We report density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations on a novel organic ligand and a novel class of ruthenium complexes; cis-RuL2X2 with L = 2,2'-bipyridine-6,6'-bis ethyl ester phosphonate and phosphonic acid, X = Cl, CN or NCS. The calculations show that cis-configurations are more stable than the trans-counterparts. The DFT results have been used to help design such novel complexes for potential use as sensitizers. We demonstrate the opportunity to synthesize such complexes with high purity. The synthesis of these complexes relies on the preparation of the key intermediates cis-Ru(2,2'-bipyridine-6,6'-bisdiethyl ester phosphonate)Cl-2. These complexes were characterized by H-1, C-13, and P-31 NMR, elemental analysis and FTIR spectroscopy. The NCS complex shows the smallest optical band gap followed by the Cl and CN complexes, respectively, with the highest performance upon use as a sensitizer in dye-sensitized solar cells.
机译：我们在新型有机配体和新型钌配合物中报告密度泛函理论（DFT）和时间依赖性密度泛函理论（TDDFT）计算; CIS-RUL2X2具有L = 2,2'-硼烷-6,6'-双乙酯膦酸盐和膦酸，X = Cl，CN或NC。 计算表明，CIS-Concexations比跨对应物更稳定。 DFT结果已被用于帮助设计这样的新型复合物，以便潜在用作敏感剂。 我们展示了合成具有高纯度的综合体的机会。 这些配合物的合成依赖于按键中间体CIS-Ru（2,2'-硼吡啶-6,6'-双二乙基酯膦酸酯）Cl-2的制备。 这些配合物的特征在于H-1，C-13和P-31 NMR，元素分析和FTIR光谱。 NCS复合物显示了最小的光学带隙，然后分别是Cl和CN复合物，其在用作染料敏化太阳能电池中的敏化剂时具有最高性能。

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