The circular dichroism spectra of a single chain of polyfluorene was predicted for a p‐twisted helix conformation and local planarized polymer sections in the presence and in the absence of thermal vibrations. Under thermal vibrations at 300 K, the planarized section of polyfluorene affords a red‐shifted positive dichroic band between 446 and 456 nm, preserving a degree of chirality. The S1 ← S0 excitation energy decreases from 3.29 eV, for the p‐twisted helix to 2.77 or 2.71 eV, for planarized sections with one or two coplanar twists, respectively. Thermal vibrations and intramolecular rotations eventually affect the circular dichroism spectrum patterns, where planarized bent conformers induce a positive band towards 450 nm.

中文翻译：

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了解平面化如何影响聚芴中的二向色图案。

在存在和不存在热振动的情况下，可预测聚芴单链的圆二色性光谱的对绞螺旋构象和局部平面化的聚合物截面。在300 K的热振动下，聚芴的平面化部分在446至456 nm之间提供了红移的正二向色带，从而保持了一定的手性。S1←S0激发能从p扭曲螺旋线的3.29 eV降低到分别具有一或两个共面扭曲的平面截面的2.77或2.71 eV。热振动和分子内旋转最终影响圆二色性光谱图，其中平面化的弯曲构象异构体在450 nm处感应正带。