It is important to understand the underlying dopant-polymer interactions in doped organic semiconductors as these interactions contribute towards the energetic position of the electronic levels and thereby dictate the effective doping levels in the system. Combining information gathered from the experimental IR and 2DES measurements along with MD simulations and quantum calculations, we provide an insight to the configurations of polymer and dopant interactions in solution. The major species appears to be weakly interacting side-chain configuration C1 and slipped stacked C3 -we can infer this from the experimental and calculated IR spectrum where experimentally observed dominant vibrational band at 2194 cm -1 is contributed by C1 and C3 configurations. The configuration C2 (π-stacked)