On the inter-ring torsion potential of regioregular P3HT: a first principles reexamination with explicit side chains.

作者: Alberto Baggioli , Antonino Famulari

DOI: 10.1039/C3CP54688H

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摘要: Poly (3-alkylthiophene) is a family of conjugated semicrystalline polymers for organic electronic applications. Crucial for the fine-tuning of such systems is a detailed …

参考文章(127)
W. Ma, C. Yang, X. Gong, K. Lee, A. J. Heeger, Thermally stable, efficient polymer solar cells with nanoscale control of the interpenetrating network morphology Advanced Functional Materials. ,vol. 15, pp. 1617- 1622 ,(2005) , 10.1002/ADFM.200500211
R. Joseph Kline, Dean M. DeLongchamp, Daniel A. Fischer, Eric K. Lin, Lee J. Richter, Michael L. Chabinyc, Michael F. Toney, Martin Heeney, Iain McCulloch, Critical Role of Side-Chain Attachment Density on the Order and Device Performance of Polythiophenes Macromolecules. ,vol. 40, pp. 7960- 7965 ,(2007) , 10.1021/MA0709001
Michael J. Frisch, Martin Head-Gordon, John A. Pople, Semi-direct algorithms for the MP2 energy and gradient Chemical Physics Letters. ,vol. 166, pp. 281- 289 ,(1990) , 10.1016/0009-2614(90)80030-H
David L. Cheung, David P. McMahon, Alessandro Troisi, Computational study of the structure and charge-transfer parameters in low-molecular-mass P3HT. Journal of Physical Chemistry B. ,vol. 113, pp. 9393- 9401 ,(2009) , 10.1021/JP904057M
Svein Samdal, Emil J. Samuelsen, Hans V. Volden, Molecular conformation of 2,2′-bithiophene determined by gas phase electron diffraction and ab initio calculations Synthetic Metals. ,vol. 59, pp. 259- 265 ,(1993) , 10.1016/0379-6779(93)91035-Z
Jeng-Da Chai, Martin Head-Gordon, Systematic optimization of long-range corrected hybrid density functionals. Journal of Chemical Physics. ,vol. 128, pp. 084106- 084106 ,(2008) , 10.1063/1.2834918
Serap Günes, Niyazi Serdar Sariciftci, Hybrid solar cells Inorganica Chimica Acta. ,vol. 361, pp. 581- 588 ,(2008) , 10.1016/J.ICA.2007.06.042
Keisuke Tajima, Yuya Suzuki, Kazuhito Hashimoto, Polymer Photovoltaic Devices Using Fully Regioregular Poly[(2-methoxy-5-(3′,7′-dimethyloctyloxy))-1,4-phenylenevinylene] Journal of Physical Chemistry C. ,vol. 112, pp. 8507- 8510 ,(2008) , 10.1021/JP802688S
J. A. Pople, R. Krishnan, H. B. Schlegel, J. S. Binkley, Electron correlation theories and their application to the study of simple reaction potential surfaces International Journal of Quantum Chemistry. ,vol. 14, pp. 545- 560 ,(1978) , 10.1002/QUA.560140503
Leon C. Ter Beek, Dan S. Zimmerman, E. Elliott Burnell, The conformation of 2,2'-dithiophene in nematic solvents determined by 1H-NMR Molecular Physics. ,vol. 74, pp. 1027- 1035 ,(1991) , 10.1080/00268979100102781