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Physical Mechanism and Electric-Magnetic Interaction in ECD and ROA:Visualization Methods on Chirality
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-11-22 , DOI: 10.1016/j.cplett.2020.138206
Siyuan Zhu , Meixia Zhang , Peng Song , Mengtao Sun

Many receptors in existence are composed of chiral molecules. So, chirality is one of the structural features of chemical and biological organic molecules. The role of chirality is mainly reflected in the identification and the corresponding reaction mechanism of molecular species. In this paper, we perform an intuitive visual analysis of the new nor-BPAP (bicyclic polyprenylated acylphloroglucinols) derivatives. The physical nature of this molecule and chirality is studied and analyzed by combining the two-dimensional (2D) map and three-dimensional (3D) map of its excited state. We characterize the transition magnetic dipole moment (TMDM), the transition electric dipole moment (TEDM), the transition electric quadrupole moment (TEQM), and their tensor product. In this way, the electrical and magnetic interactions can be well visually analyzed. During the process, the anisotropy of the TEDM/TMDM is derived from different chiral centers in the molecule. At the same time, the relationship among molecular vibration mode, molecular Raman optical activity (ROA) and the molecular chiral structure is also analyzed. The ROA spectrum reverses because the group responses based on different vibration modes of the chiral molecules.



中文翻译:

ECD和ROA中的物理机制和电磁相互作用:手性的可视化方法

存在的许多受体由手性分子组成。因此,手性是化学和生物有机分子的结构特征之一。手性的作用主要体现在分子种类的识别和相应的反应机理上。在本文中,我们对新的nor-BPAP(双环聚戊二酰化酰基间苯三酚)衍生物进行了直观的视觉分析。通过结合其激发态的二维(2D)图和三维(3D)图来研究和分析该分子的物理性质和手性。我们表征了过渡磁偶极矩(TMDM),过渡电偶极矩(TEDM),过渡电四极矩(TEQM)及其张量积。这样,可以很好地在视觉上分析电磁相互作用。在此过程中,TEDM / TMDM的各向异性来自分子中不同的手性中心。同时,分析了分子振动模式,分子拉曼光学活性(ROA)与分子手性结构之间的关系。ROA频谱反转,因为基团基于手性分子的不同振动模式做出响应。

更新日期:2020-11-22
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