caa a22 4500 605488339 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1665-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1665-z Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell [Elektronische Daten] [Ting-Ting Zhang, Jia Wei, Xiao-Zhu Yang, Jian-Feng Jia, Hai-Shun Wu] Tricarbonylrhenium(I) complexes (D1-D7) with π-extended tetrathiafulvalenes (exTTF: 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene) ligand including the phenanthroline unit (Phen) were investigated theoretically for getting potential dyes in dye-sensitized solar cell (DSSC). Complexes D2-D7 are different from D1 by introducing different functional groups (-NH2, -OH, -CH3, -F, -COOH, -NO2) attached on Phen ligand. To gain insight into their electronic structures, optical properties and potential applications for DSSC, density functional theory and time-dependent density functional theory (TD-DFT) were performed on these complexes. The good agreement between the experimental and TD-DFT calculated absorption spectra allowed us to get a detailed assessment of the main spectral features of these complexes by theoretical calculation. Based on the TD-DFT results, it is found that the optical properties of these complexes are affected by functional groups on Phen ligand. The absorption spectra are red-shifted with increasing the electron-withdrawing ability of introducing group in order: D7>D6>D5>D1>D4>D3>D2. In addition, comparing with the calculated related parameters of photoelectric conversion efficiency (η), we predict that D5 may have better performance as the dye sensitizer than other designed dyes. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Tricarbonylrhenium(I) complex optical property nationallicence Dye sensitizer nationallicence Dye-sensitized solar cell nationallicence Zhang Ting-Ting Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut Wei Jia Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut Yang Xiao-Zhu Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut Jia Jian-Feng Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut Wu Hai-Shun Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-8 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1665-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1665-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhang Ting-Ting Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut NATIONALLICENCE 700 1- Wei Jia Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut NATIONALLICENCE 700 1- Yang Xiao-Zhu Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut NATIONALLICENCE 700 1- Jia Jian-Feng Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut NATIONALLICENCE 700 1- Wu Hai-Shun Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-8 1432-881X 134:5<1 2015 134 214