We reported density functional theoretical (DFT) calculations on repeats units of the polymers containing alkoxy- or alkylthio-substituted phenylene and benzothiadiazole moieties. Torsional profile studies showed interplay of dipole-dipole, hydrogen bond, calcogen-calcogen interactions along the polymeric backbone influenced the chain planarity. Replacing alkoxy substituents with alkylthio group increases the torsion angle due to steric hindrance. Interchain packing studies showed these interactions also affect the interchain organization.<br/>

Density functional theoretical study on alkoxy- or alkylthio-substituted phenylene and benzothiadiazole containing photovoltaic polymers

252nd National Meeting (2016)

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