Theoretical Studies on the Absorption Spectra and Intramolecular Charge Transfer of Push-pull Zinc Porphyrin Dyes for Dye-sensitized Solar Cells
The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functional theory（DFT） and TD（time-dependent）-DFT approach. The results show that the asymmet...
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| Published in | Chemical research in Chinese universities Vol. 31; no. 2; pp. 276 - 280 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Heidelberg
Jilin University and The Editorial Department of Chemical Research in Chinese Universities
01.04.2015
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China |
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| Abstract | The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functional theory（DFT） and TD（time-dependent）-DFT approach. The results show that the asymmetrical substituted diphenylamine group is favorable to the Q-band absorption of porphyrin dyes. The absence of the acetylenic bond in the π bridge part leads to the result that the B-band and the Q-band are blue-shifted and their absorption strength become weaker compared with that containing acetylenic bond, respectively. The introduction of the benzothiadiazole into the π bridge improves the intramolecular charge transfer. |
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| AbstractList | The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functional theory（DFT） and TD（time-dependent）-DFT approach. The results show that the asymmetrical substituted diphenylamine group is favorable to the Q-band absorption of porphyrin dyes. The absence of the acetylenic bond in the π bridge part leads to the result that the B-band and the Q-band are blue-shifted and their absorption strength become weaker compared with that containing acetylenic bond, respectively. The introduction of the benzothiadiazole into the π bridge improves the intramolecular charge transfer. The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functional theory(DFT) and TD(time-dependent)-DFT approach. The results show that the asymmetrical substituted diphenylamine group is favorable to the Q-band absorption of porphyrin dyes. The absence of the acetylenic bond in the π bridge part leads to the result that the B-band and the Q-band are blue-shifted and their absorption strength become weaker compared with that containing acetylenic bond, respectively. The introduction of the benzothiadiazole into the π bridge improves the intramolecular charge transfer. |
| Author | XIA Hongqiang WANG Jian JIA Ran WANG Qin ZHANG Hongxing |
| AuthorAffiliation | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China |
| AuthorAffiliation_xml | – name: State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China |
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| Cites_doi | 10.1002/anie.201002118 10.1063/1.464913 10.1142/S1088424610002689 10.1039/c3cp55032j 10.1039/B919645E 10.1021/jp0129380 10.1063/1.477483 10.1021/jp003937v 10.1002/jcc.22885 10.1021/cr900356p 10.1002/chem.201303460 10.1063/1.475855 10.1021/cr9904009 10.1021/jz400046p 10.1039/C0CP01113D 10.1007/s40242-013-2213-9 10.1039/c1cc12764k 10.1126/science.285.5428.692 10.1021/ct200308m 10.1002/anie.201309343 10.1039/c3cs35372a 10.1038/353024c0 10.1126/science.1209688 10.1002/adfm.200304404 10.1021/ar980112j 10.1142/S108842460200035X 10.1039/b907933e 10.1016/j.theochem.2005.10.049 10.1016/0009-2614(96)00349-1 10.1021/jp026963x 10.1038/nchem.1861 10.1021/am401923f |
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| Keywords | Dye-sensitized solar cell Density functional theory Push-pull zinc porphyrin Absorption spectrum Intramolecular charge transfer |
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| Notes | The electronic structures, absorption spectra and intramolecular charge transfer properties of five push-pull zinc porphyrin analogs with different donor group and π bridge have been investigated by density functional theory（DFT） and TD（time-dependent）-DFT approach. The results show that the asymmetrical substituted diphenylamine group is favorable to the Q-band absorption of porphyrin dyes. The absence of the acetylenic bond in the π bridge part leads to the result that the B-band and the Q-band are blue-shifted and their absorption strength become weaker compared with that containing acetylenic bond, respectively. The introduction of the benzothiadiazole into the π bridge improves the intramolecular charge transfer. Dye-sensitized solar cell; Density functional theory; Push-pull zinc porphyrin; Absorption spectrum; Intramolecular charge transfer 22-1183/06 |
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| Publisher | Jilin University and The Editorial Department of Chemical Research in Chinese Universities State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130021, P.R.China |
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| SubjectTerms | Analytical Chemistry Chemistry Chemistry and Materials Science Chemistry/Food Science DFT方法 Inorganic Chemistry Organic Chemistry Physical Chemistry 分子内电荷转移 吸收光谱 密度泛函理论 时间依赖性 染料敏化太阳能电池 苯并噻二唑 锌卟啉 |
| Title | Theoretical Studies on the Absorption Spectra and Intramolecular Charge Transfer of Push-pull Zinc Porphyrin Dyes for Dye-sensitized Solar Cells |
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| Volume | 31 |
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