Bipyridine-Containing Optically Active π-Conjugated Polymers Derived from Amino Alcohols: Examination of the Higher-Order Structures, Chiral Recognition, and Metal Coordination Based on Quantum Mechanical and Molecular Dynamics Calculations

Helical π-conjugated polymers are promising as optically active functional materials. The present paper reports the synthesis of novel bipyridine-containing π-conjugated polymers with optically active amino-alcohol-derived side chains, examination of their higher-order structures, chiral recognition, and metal coordination properties. The polymers adopt a folded helical conformation and aggregate in CHCl₃/MeOH depending on the solvent composition, as supported by density functional theory calculations and molecular dynamics simulations. The polymer films showed differences in contact angles with aqueous solutions of (<i>R</i>)- and (<i>S</i>)-alcohols. Addition of some metal chlorides and perchlorates changed the intensity and color of the photoluminescence of the polymers.