“Optical activities of helical polymers: A crystal orbital theory based on Wannier functions“
“Optical activities of helical polymers: A crystal orbital theory based on Wannier functions“
复制标题
“螺旋聚合物的光学活性：基于万尼尔函数的晶体轨道理论“
DOI：
10.1007/s00214-021-02843-9
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
M. Hatanaka
中科院分区：
文献类型：
--
作者：
K. Aki;E. Okamura;M. Hatanaka
本文在周期性边界条件下，用晶体轨道方法建立了螺旋聚合物旋光性的新理论。根据单胞螺旋角确定了倒易空间中光学跃迁的选择规则。旋光强度用Wannier函数估计，该函数可以选择为真实的定域轨道。与传统的激子模型相反，螺旋聚合物的结构参数可以很容易地反映在晶体轨道框架内的旋光强度的实际计算中。通过对右旋螺旋聚乙炔旋光强度的计算，证实了这一理论。这一方法为评价具有巡游电子的螺旋聚合物的光学活性提供了一种很有前途的方法。
In this paper, a novel theory of optical activities for helical polymers has been formulated using crystal orbital methods under periodic boundary conditions. The selection rule of the optical transition was determined in the reciprocal space based on the helical angle of the unit cells. The optical rotatory strength was estimated using Wannier functions, which can be chosen to be real localized orbitals. Contrary to conventional exciton models, the structural parameters of helical polymers can be easily reflected in actual calculations of the optical rotatory strength within the crystal orbital framework. The theory was confirmed by evaluating the optical rotatory strength of a right-handed helical polyacetylene. This approach provides a promising method to evaluate the optical activities of helical polymers with itinerant electrons.