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Understanding the Aromaticity of C6X6 (X=H, F, Cl, Br, I). Insights from Different Theoretical Criteria
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2019-02-13 , DOI: 10.1016/j.cplett.2019.01.058
Ximena Zarate , Desmond MacLeod-Carey , Alvaro Muñoz-Castro , Eduardo Schott

Different theoretical methodologies were applied to a series of substituted benzenes C6X6 (with X=H, F, Cl, Br and I) to pursue the property of aromaticity. HOMA (as structural criterion), NICS (FIPC-NICS, isotropic and ZZ employed as magnetic criteria) as well as the indexes ASE, MCI, PDI and FLU, interestingly provided controversial data respect to the magnetically induced current density plots and chemical intuition, which is extensively discussed in the herein work. Furthermore, EDA-NOCV was used to complement the rational explanation of the observed results.



中文翻译:

了解C 6 X 6的芳香性(X = H,F,Cl,Br,I)。来自不同理论标准的见解

不同的理论方法应用于一系列取代的苯C 6 X 6(X = H,F,Cl,Br和I)以追求芳香性。HOMA(作为结构标准),NICS(FIPC-NICS,各向同性和ZZ作为磁性标准)以及索引ASE,MCI,PDI和FLU有趣地提供了有关磁感应电流密度图和化学直觉的有争议数据,在本文的工作中对此进行了广泛的讨论。此外,使用EDA-NOCV来补充观察结果的合理解释。

更新日期:2019-02-14
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