Thermochromic distortions in a poly(3-alkylthiophene): an atomistic simulation investigation

The distortions in the backbone of poly(3-butylthiophene) that occur during the thermochromic change have been investigated by atomistic simulation of the polymer lattice. In the proposed model, one of the two chains in the unit cell is displaced by half a repeat unit, thereby changing the stacking of the thiophene rings from a ‘staggered’ to an ‘eclipsed’ form, which favours the important out-of-plane deformations.