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An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description

An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding... 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Advanced Theory and Simulations Wiley

An Overall Comprehension of Anti‐Aromatic Porphyrinoids Using 3D‐Graphical Chemical Shielding Description

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Publisher
Wiley
Copyright
© 2020 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
eISSN
2513-0390
DOI
10.1002/adts.202000007
Publisher site
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Abstract

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.

Journal

Advanced Theory and Simulations – Wiley

Published: May 1, 2020

Keywords: ; ;

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