Bipyridine-Containing\nOptically Active π‑Conjugated\nPolymers Derived from Amino Alcohols: Examination of the Higher-Order\nStructures, Chiral Recognition, and Metal Coordination Based on Quantum\nMechanical and Molecular Dynamics Calculations

Helical π-conjugated polymers\nare promising as\noptically\nactive functional materials. The present paper reports the synthesis\nof novel bipyridine-containing π-conjugated polymers with optically\nactive amino-alcohol-derived side chains, examination of their higher-order\nstructures, chiral recognition, and metal coordination properties.\nThe polymers adopt a folded helical conformation and aggregate in\nCHCl<sub>3</sub>/MeOH depending on the solvent composition, as supported\nby density functional theory calculations and molecular dynamics simulations.\nThe polymer films showed differences in contact angles with aqueous\nsolutions of (<i>R</i>)- and (<i>S</i>)-alcohols.\nAddition of some metal chlorides and perchlorates changed the intensity\nand color of the photoluminescence of the polymers.