Substituent Effect of Chiraldiphenyl Salen Metal （M = Fe（Ⅱ）, Co（Ⅱ）, Ni（Ⅱ）, Cu（Ⅱ）, Zn（Ⅱ）） Complexes for New Conceptual DSSC Dyes

作     者：Shun Yamane Yuuki Hiyoshi Shinnosuke Tanaka Shun Ikenomoto Takashi Numata Kazuya Takakura Tomoyuki Haraguchi Mauricio A. Palafox Michikazu Hara Mutsumi Sugiyama Takashiro Akitsu 

作者机构：Department of Chemistry Faculty of Science Tokyo University of Science 1-3 Kagurazaka Shinjuku-ku Tokyo 1628601 Japan Departamento de Quimica-Fisica 1 Facultad de Ciencias Quimicas Universidad Complutense de Madrid Madrid 28040 Spain Materials and Structures Laboratory Tokyo Institute of Technology Nagatsuta-cho 4259 Midori-ku Yokohama-city Kanagawa226 8503 Japan Department of Electrical Engineering Faculty of Science and Technology Tokyo University of Science 2641 YamazakL NodaChiba 278 8510 Japan 

出 版 物：《Journal of Chemistry and Chemical Engineering》 (化学与化工（英文版）)

年 卷 期：2017年第11卷第4期

页      面：135-151页

学科分类：0820[工学-石油与天然气工程] 08[工学] 

主　　题：DSSCs (Dye-sensitized solar cells) salen complexes chirality DFT. 

摘      要：The authors have designed and synthesized new chiral salen-type metal （M = Fe, Co, Ni, Cu, Zn） complexes （1-5） for new conceptual dyes （co-sensitizer or colorful multi-dyes） of DSSCs （dye-sensitized solar cells）. The authors measured substituent effects on their absorption spectra and redox properties, and compared them with TD-DFT （time-dependent density functional theory） calculations. Electron withdrawing groups resulted in red-shift of ultraviolet-visible （UV-Vis） spectra. For the first time, the authors also proposed and confirmed the importance of substituent effects on their electric transition dipole moments, calculated by TD-DFT for designing dyes. Chemisorption for TiO2 of the complex by carboxyl groups was confirmed by XPS measurement. In view of electronic properties, all compounds have the possibility to be dyes of DSSCs.