Discovering the elusive global minimum in a ternary chiral cluster: rotational spectra of propylene oxide trimer.,Angewandte Chemie International Edition

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Discovering the elusive global minimum in a ternary chiral cluster: rotational spectra of propylene oxide trimer.
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2020-09-07 , DOI: 10.1002/anie.202010055
Fan Xie ₁ , Marco Fusè ₂ , Arsh S Hazrah ₁ , Wolfgang Jäger ₁ , Vincenzo Barone ₂ , Yunjie Xu ₁

Affiliation

The chirality controlled conformational landscape of the trimer of propylene oxide (PO), a prototypical chiral molecule, was investigated using rotational spectroscopy and a range of theoretical tools for conformational searches and for evaluating vibrational contributions to effective structures. Two sets of homochiral (PO)₃ rotational transitions were assigned and the associated conformers identified with theoretical support. One set of heterochiral (PO)₃ transitions was assigned, but no structures generated by one of the latest, advanced conformational search codes could account for them. With the aid of a Python program, the carbon atom backbone and then the heterochiral (PO)₃ structure were generated using ¹³C isotopic data. Excellent agreement between theoretical and experimental rotational constants and relative dipole moment components of all three conformers was achieved, especially after applying vibrational corrections to the rotational constants.

中文翻译：

发现三元手性簇中难以捉摸的全局最小值：环氧丙烷三聚体的旋转光谱。

使用旋转光谱和一系列用于构象搜索和评估振动对有效结构的贡献的理论工具，研究了环氧丙烷（PO）三聚体（一种典型的手性分子）的手性控制构象景观。指定了两组纯手性 (PO) ₃旋转跃迁，并在理论支持下鉴定了相关的构象异构体。指定了一组异手性 (PO) ₃跃迁，但最新的高级构象搜索代码之一生成的结构无法解释它们。借助 Python 程序，使用¹³ C 同位素数据生成碳原子主链和异手性 (PO) ₃结构。理论和实验旋转常数以及所有三种构象异构体的相对偶极矩分量之间取得了良好的一致性，特别是在对旋转常数进行振动校正之后。

更新日期：2020-09-07

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