用于染料敏化太阳能电池的三（β-二酮基）铁（III）配合物的紫外-可见光谱、电化学和密度泛函理论研究：芳基噻吩基的作用

UV-Vis Spectroscopy, Electrochemical and DFT Study of Tris(β-diketonato)iron(III) Complexes with Application in DSSC: Role of Aromatic Thienyl Groups.

作者信息

Conradie Marrigje M

机构信息

Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein 9300, South Africa.

出版信息

Molecules. 2022 Jun 10;27(12):3743. doi: 10.3390/molecules27123743.

A series of tris(β-diketonato)iron(III) complexes, with the β-diketonato ligand bearing different substituent groups, have been synthesized and characterized by Fourier transform infrared (FT-IR), ultraviolet-visible (UV-Vis) and mass spectroscopic methods. The maximum band UV-Vis absorption wavelengths of the tris(β-diketonato)iron(III) complexes were in the range of 270-380 nm. The complexes have very good solubility in various solvents such as chloroform, dichloromethane, ethyl acetate, tetrahydrofurane, dimethylsulphoxide and dimethylformamide. After the syntheses and characterization processes, spectroscopic and electrochemical properties of these tris(β-diketonato)iron(III) complexes were investigated. A density functional theory (DFT) study related to the spectroscopic and electrochemical properties of the tris(β-diketonato)iron(III) complexes was used to investigate the possible application of these complexes as dye sensitizers or redox mediators in dye-sensitized solar cells.

合成了一系列具有不同取代基的β-二酮铁（III）配合物，并通过傅里叶变换红外光谱（FT-IR）、紫外可见光谱（UV-Vis）和质谱方法对其进行了表征。β-二酮铁（III）配合物的最大紫外可见吸收波长在270-380nm范围内。这些配合物在氯仿、二氯甲烷、乙酸乙酯、四氢呋喃、二甲基亚砜和二甲基甲酰胺等各种溶剂中具有很好的溶解性。在完成合成和表征过程后，对这些β-二酮铁（III）配合物的光谱和电化学性质进行了研究。利用与β-二酮铁（III）配合物的光谱和电化学性质相关的密度泛函理论（DFT）研究，来探究这些配合物作为染料敏化太阳能电池中的染料敏化剂或氧化还原介质的可能应用。