<br/>The electronic properties of conjugated polymers are dictated by the interplay of multiscale structural features, including intrachain dihedrals, interchain pi-pi stacking, and the complex mesoscale morphology. While much is known about the structures of polymers with isotropically interacting monomers, little is known about polymers with strongly anisotropic backbone monomers, a class of materials to which conjugated polymers belong. Fundamental understanding is further complicated when the semiflexible and molecularly heterogeneous nature of conjugated polymers are taken into account. We introduce an anisotropic coarse-grained model for conjugated polymers that incorporates key molecular features (monomer anisotropy, intermonomer dihedrals, and side-chains). The model is employed to characterize the single-chain conformational properties of conjugated polymers, revealing a rich temperature-dependent conformational landscape. We then apply this model to characterize the morphological and electronic structure of an emerging class of conjugated polyelectrolytes of relevance to bioelectronics applications.

Anisotropic coarse-grained models as paths towards multiscale conjugated polymer design

ACS Fall 2021

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