Chemek, M., Ayachi, S., Hlel, A., Wery, J., Lefrant, S. & Alimi, K. (2011) A Theoretical Investigation on the Properties of the New Poly(N-vinylcarbazole)-3-Methylthiophene (PVK-3MeT) Synthesized Graft Copolymer. J. Appl. Polym. Sci. 122 2391–2402.
Added by: Laurent Cournède (2016-03-10 21:32:19)
|Type de référence: Article
Numéro d'identification (ISBN etc.): 0021-8995
Clé BibTeX: Chemek2011
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Mots-clés: 3-methylthiophene, calculations, density, density functional theory (DFT), Electrosynthesis, films, graft copolymers, optical-properties, phenylene, polymers, polythiophene, PPV-ether, structure-property relations, Thiophene
Créateurs: Alimi, Ayachi, Chemek, Hlel, Lefrant, Wery
Collection: J. Appl. Polym. Sci.
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In this article, we present quantum chemical calculations, based on density functional theory (DFT), performed to investigate the geometries and the opto-electronic properties of a new synthesized graft copolymer based on poly(N-vinylcarbazole) (PVK) and poly(3-methylthiophene) (PMeT) named PVK-3MeT. First, we have theoretically computed and compared the structural, optical, and vibrational parameters of both neutral and doped states. In addition, the excited state was theoretically obtained by the ab initio RCIS/STO-3G method. To assign the absorption and emission peaks observed experimentally, we computed the energies of the lowest singlet excited state with the time-dependent density functional theory (TD-DFT) method. Electronic parameters such as the HOMO-LUMO band gap, the ionization potential (IP), and electron affinity (EA) are extracted. Calculations show that the PVK-3MeT copolymer is nonplanar in its ground neutral state. Meanwhile, upon doping or photoexcitation, an enhancement of the planarity is observed, resulting on a decrease of the inter-ring torsion angle between 3-methylthiophene units. Such modifications in the geometric parameters induce a dramatic change on the HOMO and LUMO orbitals in the doped or excited states. (C) 2011 Wiley Periodicals, Inc. J Appl Polym Sci 122: 2391-2402, 2011
Added by: Laurent Cournède