To further investigate the conformation of PEDOT oligomers, we quantified the extent of deviation from a planar conformation (using the residuals of a two component principal component analysis, see Figure ) and the RMSD between all PEDOT oligomers and the most elongated structure found (see Figure ). Both of these analysis confirmed an increase in order of PEDOT oligomers with increasing sorbitol concentration (more planar conformers and more distinct peaks for zero, one or more monomer flips). The structural properties of the different systems, in particular the relative packing between the different components, were analysed in terms of atomic pair-pair radial distribution functions (RDF). Figure shows the intermolecular radial distribution function for PEDOT oligomers in boxes with varying sorbitol concentrations. The plot shows an increase in the PEDOT-PEDOT contacts at short distances with increasing the sorbitol concentration. The four systems show a RDF maximum at approximately 4.2 Å (the experimental interlayer distance is about 3.5 Å), which is lower and broader for the system without sorbitol. As the sorbitol concentration increases, the peak becomes higher and narrower, suggesting that more PEDOT chains come closer to each other, but also at a more definite distance. It should be noted that the radial distribution function displays a second peak at about 7.4 Å, which again is more pronounced at higher sorbitol concentration. We attribute this peak to the stacking of three PEDOT chains. The increase in PEDOT:PEDOT contacts with the sorbitol concentration is linked to a decrease in the PEDOT:PSS and PSS:PSS contacts, as shown in Figures and respectively. These results suggest that sorbitol molecules tend to aggregate close to the PSS chains, and, as a consequence, PEDOT oligomers are more prone to aggregate.