共轭聚合物中螺旋增强的手性光学响应与对称性破缺
Helically Enhanced Chiroptical Response and Symmetry Breaking in Conjugated Polymers
AI总结：
研究手性π共轭聚合物中扭转无序对材料响应特性的影响，结合原子电子结构建模与实验光谱测量，发现螺旋构象因螺线管效应增强手性光学活性，可建立相关分层解释。
摘要：
手性π共轭聚合物是用于自旋极化载流子传输和光谱学的有吸引力的材料平台，但扭转无序如何影响材料响应特性的基本考量尚未得到研究。本文将原子电子结构建模与实验光谱测量相结合，研究典型π共轭聚合物聚乙炔（CH）ₓ中的对称性破缺。生成了具有不同面外扭转排序的手性（CH）ₓ低聚物。发现螺旋构象由于螺线管效应引入了增强几个数量级的手性光学活性。通过跃迁手性张量分析可视化了这种效应，其显示了畴排序的特征，消除了电和磁贡献之间的相消干涉。这些发现凸显了建立从局部、片段对称性破缺到控制新兴手性材料手性光学响应的全局、非局部相互作用的分层解释的能力。
英文摘要：
Chiral $π$-conjugated polymers are an attractive material platform for spin polarized carrier-transport and spectroscopy, but fundamental considerations for how torsional disorder influences the response properties of the material have not been considered. Here we combine atomistic electronic structure modeling with with experimental spectroscopic measurements to examine symmetry breaking in the prototypical $π$-conjugated polymer polyacetylene, (CH)$_x$. Chiral (CH)$_x$ oligomers are generated in distinct conformations which differ in their out-of-plane tonsorial ordering. We find that a \textit{helical }conformation introduces orders of magnitude enhanced chiroptical activity due to a solenoid effect. This effect is visualized by the Transition Chiral Tensor analysis which shows signatures of domain ordering which eliminates destructive interference between electric and magnetic contributions. These findings highlight the capability to develop a hierarchical interpretation relating local, fragment symmetry breaking to global, nonlocal interactions governing chiroptical response in emerging chiral materials.
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