Synthesis of Phenanthroline Based Polymers and Computational Studies in their Photophysical Properties

Two series of phenanthroline based polymers for carbon nanotube (CNT) dispersion purposes have been designed and synthesized. These polymers were synthesized by linking the electron-accepting fused ring part and the electron-donating part via Sonogashira coupling. The phenanthroline unit consists of an extensive π-conjugated system, which serves as both a chromophore and anchoring group to disperse CNTs. The geometries, electronic structures and optical properties of these polymers were investigated by quantum mechanical calculations of density functional theory (DFT) and time-dependent DFT (TDDFT) using a dimer model. Their structure-properties relationship were discussed in detail.