An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description,Advanced Theory and Simulations

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An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-03-03 , DOI: 10.1002/adts.202000007
Dongdong Qi ₁ , Jianzhuang Jiang ₁

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A systematic investigation to rank the anti‐aromatic porphyrinoids is performed. Based on density functional theory calculations, four rules are summarized to obtain the highest anti‐aromatic porphyrinoids: 1) the replacement from meso‐C to meso‐(─C≡C─), 2) the replacement from pyrrole unit to inner‐N to inner‐O, 3) the replacement from two opposite meso‐C/N atoms to two pyrrole units, and 4) the replacement from one pyrrole ring to a carbonyl benzene ring. It is worth noting that the long chain with alternating single/double bonds is not beneficial or harmful to the anti‐aromaticity.

中文翻译：

使用3D图形化学屏蔽描述对抗芳香卟啉类化合物的总体理解

对抗芳香族卟啉类化合物进行了系统的研究。根据密度泛函理论计算，总结出四个规则以获得最高的抗芳族卟啉类化合物：1）从中碳到中碳（─C≡C─）的取代，2）从吡咯单元到内氮的取代到内部-O，3）从两个相对的内消旋C / N原子取代为两个吡咯单元，和4）从一个吡咯环取代为羰基苯环。值得注意的是，具有交替的单/双键的长链对抗芳香性无益或无害。

更新日期：2020-03-04

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