Structure-Electronic Properties Relationships in Conducting Polymers: CP-MAS NMR and MM Analysis

ABSTRACTThe anodic oxidative polymerization of alkyl functionalized 4H-cyclopenta[2, 1-b:3,4-b']- dithiophene (CPDT) followed by undoping provides soluble and processable materials. We used CP MAS and high resolution NMR to analyze the monomers and polymers with the aim of correlating their structural features and conductivity. T1 relaxation values in solution and solid state were compared. Information about the preferred conformations of the polymers (backbone, distances, torsional angles) was deduced using the Molecular Modeling approach. The conclusions were derived by combining the indications obtained from both the spectroscopic and computational methods.