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

M Hosotani and T Sotani and H Sogawa and F Sanda, JOURNAL OF PHYSICAL CHEMISTRY A, 128, 11020-11029 (2024).

DOI: 10.1021/acs.jpca.4c06980

Helical pi-conjugated polymers are promising as optically active functional materials. The present paper reports the synthesis of novel bipyridine-containing pi-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 (R)- and (S)-alcohols. Addition of some metal chlorides and perchlorates changed the intensity and color of the photoluminescence of the polymers.

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