Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives,Organic & Biomolecular Chemistry

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Local versus global aromaticity in azuliporphyrin and benziporphyrin derivatives
Organic & Biomolecular Chemistry ( IF 2.9 ) Pub Date : 2018-10-16 , DOI: 10.1039/c8ob01672k
Abhik Ghosh _{1,

2,

3,

4} , Simon Larsen _{1,

2,

3,

4} , Jeanet Conradie _{1,

1,

2,

3,

4} , Cina Foroutan-Nejad _{5,

6,

7,

8}

Affiliation

Carbaporphyrinoids afford fascinating examples of competition between local and global aromaticity in conjugated, polycyclic systems. Thus, whereas density functional theory calculations reveal only a modest effect of metal complexation on the current density profiles of true carbaporphyrins and azuliporphyrins, the impact is much greater for benziporphyrins, underscoring a strong competition between local and global aromaticity in the latter system. Furthermore, the calculations shed light on the remarkable efficacy of suitably placed electron-donating substituents on the benzene ring in boosting the global diatropic currents in a metallobenziporphyrin.

中文翻译：

氮杂卟啉和苯并卟啉衍生物的局部芳香性与全局芳香性

碳卟啉类化合物提供了在共轭多环系统中局部和整体芳香性之间竞争的迷人例子。因此，尽管密度泛函理论计算仅揭示了金属络合对真正的碳卟啉和氮杂卟啉的当前密度分布的适度影响，但对苯并卟啉的影响要大得多，这强调了后者系统中局部和整体芳香性之间的激烈竞争。此外，这些计算揭示了在苯环上适当放置的供电子取代基在增强金属碳卟啉中的整体变数电流方面的显着功效。

更新日期：2018-11-02

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