取代苯二价阳离子中的离域：磁学视角
Delocalization in Substituted Benzene Dications: A Magnetic Point of View.
作者信息
Orozco-Ic Mesías, Barroso Jorge, Islas Rafael, Merino Gabriel
机构信息
Departamento de Física Aplicada Centro de Investigación y de Estudios Avanzados Unidad Mérida. Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex 97310 Mérida, Yuc. México.
Departamento de Ciencias Químicas Facultad de Ciencias Exactas Universidad Andres Bello Av. República 275 8320000 Santiago Chile.
出版信息
ChemistryOpen. 2020 Jun 2;9(6):657-661. doi: 10.1002/open.202000105. eCollection 2020 Jun.
In this work, the induced magnetic field is analyzed for a series of substituted benzenes dications with formula CR (R=I, At, SeH, SeCH, TeH, TeCH), presumably exhibiting concentric aromaticity. Previous studies concluded that in the carbon skeleton, just π-electrons are delocalized. However, our results support that both the σ- and π-electrons are delocalized in the carbon skeleton, combined with a σ-delocalization in the external ring. The role of the relativistic effects in these dications is discussed in detail.
在本研究中，对一系列通式为CR（R = I、At、SeH、SeCH、TeH、TeCH）的取代苯二价阳离子的感应磁场进行了分析，这些阳离子可能呈现出同心芳香性。先前的研究得出结论，在碳骨架中，只有π电子是离域的。然而，我们的结果表明，σ电子和π电子在碳骨架中都是离域的，同时在外环中存在σ离域。详细讨论了相对论效应在这些二价阳离子中的作用。
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