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Attachment of chemical substituents (such as polar moieties) constitutes anefficient and convenient way to modify physical and chemical properties ofconjugated polymers and oligomers. Associated modifications in the molecularelectronic states can be comprehensively described by examining scattering ofexcitons in the polymer's backbone at the scattering center representing thechemical substituent. Here, we implement effective tight-binding models as atool to examine the analytical properties of the exciton scattering matrices insemi-infinite polymer chains with substitutions. We demonstrate that chemicalinteractions between the substitution and attached polymer are adequatelydescribed by the analytical properties of the scattering matrices. Inparticular, resonant and bound electronic excitations are expressed via thepositions of zeros and poles of the scattering amplitude, analyticallycontinued to complex values of exciton quasi-momenta. We exemplify theformulated concepts by analyzing excited states in conjugated phenylacetylenessubstituted by perylene.

Excited-State Structure Modifications Due to Molecular Substituents and Exciton Scattering in Conjugated Molecules