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 (R)- and (S)-alcohols. Addition of some metal chlorides and perchlorates changed the intensity and color of the photoluminescence of the polymers.螺旋形π共轭聚合物（Helical π-conjugated polymers）作为具有光学活性的功能材料极具应用前景。本文报道了一类新型含联吡啶的π共轭聚合物的合成，该类聚合物带有源自光学活性氨基醇的侧链，并对其高阶结构、手性识别性能与金属配位特性进行了考察。该类聚合物呈现折叠螺旋构象，且在CHCl3/MeOH混合溶剂中会随溶剂组成变化发生聚集，该结论得到了密度泛函理论（density functional theory）计算与分子动力学（molecular dynamics）模拟的佐证。聚合物薄膜与(R)型及(S)型醇水溶液的接触角存在差异。向聚合物体系中加入部分金属氯化物与高氯酸盐后，其光致发光的强度与颜色均发生改变。