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Title of article :
Conformations and torsional potentials of poly(3-hexylthiophene) oligomers: Density functional calculations up to the dodecamer
Author/Authors :
Bhatta، نويسنده , , Ram S. and Yimer، نويسنده , , Yeneneh Y. and Tsige، نويسنده , , Mesfin and Perry، نويسنده , , David S.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
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Abstract :
Fully optimized conformations of poly(3-hexylthiophene) (P3HT) oligomers up to the decamer and torsional potentials up to the dodecamer (302 atoms) are investigated by large-scale density functional calculations (B3LYP/6-31+G(d,p)). Fully relaxed P3HT oligomers were investigated at a variety of conformational minima, many with skeletal structures far from planarity. The lowest energy conformations found have each hexyl group ≈74° out of plane and each backbone twist angle out of plane by ≈47°. The energies of these non-planar conformations are lower than that of the planar reference geometry by ≈30 meV per monomer. Backbone torsional potentials and hexyl torsional potentials converge with oligomer length by the octamer. A wide variety of oligomer conformations are sufficiently close in energy (∼kT) that the actual conformations found in a condensed phase will be determined primarily by intermolecular interactions, and substantial conformational disorder might be expected in the heterogenous environment of practical solar devices.
Keywords :
Conformations , Geometric convergence , Torsional potentials , Electronic delocalization
Journal title :
Computational and Theoretical Chemistry
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