Regioregular Poly(3-octylthiophene): Diffraction studies and computational modeling

Poly(3-alkylthiophenes) are one of the most widely used polymers for organic photovoltaics. The scarcity of detailed atomistic models1-3 for these compounds has impaired the modeling and development of such organic devices. In this communication we will show interesting results on poly(3-octylthiophene) (P3OT) and its polymorphs. Diffraction studies of highly crystalline thin films samples and computational modeling, with molecular mechanics and density functional theory methods, both developed within our group, were used to assess conformation and packing energy of P3OT in its two polymorphs, form I and form II. Their relative stability will also be discussed and placed in the context4-6 of poly(3-alkylthiophenes) polymorphism. AKNOWLEDGMENTS ICS CNRS Strasbourg REFERENCES (1) Arosio, P.; Famulari, A.; Moreno, M.; Raos, G.; Catellani, M.; Meille, S. V. Chem. Mater. 2009, 21, 78-87. (2) Buono A., Son N.H., Raos G., Gila L., Cominetti A., Catellani M., Meille S.V., Macromolecules 2010, 43, 6772-6781. (3) Kayunkid, N.; Uttiya, S.; Brinkmann, M.; Macromolecules, 2010, 43, 4961–4967. (4) Prosa, T. J.; Winokur, M.; McCulloch, R. D.; Macromolecules, 1996, 29, 3654–3656. (5) Rahimi, K.; Botiz, J.; Stingelin, N.; Kayunkid, N. ; Sommer, M.; Koch, F. P. V.; Nguyen, H.; Coulembier, O.; DuBois, P.; Brinkmann, M.; Reiter, G.; Angew. Chem. Int. Ed., 2012, 51, 11131–11135 (6) Dudenko, D.; Kiersnowski, A.; Shu, J.; Pisula W.; Sebastiani, D.; Spiess H. W.; Hansen, M. R.; Angew. Chem. Int. Ed. 2012, 51, 1106