Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study

This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N ], ( )), which was detected by Christe in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P ] ( ) and [cyclo-(CH) ] ( ). VB analyses reveal that...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2024-12
Main Authors: Jain, Shailja, Danovich, David, Radenković, Slavko, Shaik, Sason
Format: Article
Language:English
Online Access:Get full text
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Summary:This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N ], ( )), which was detected by Christe in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P ] ( ) and [cyclo-(CH) ] ( ). VB analyses reveal that the three studied molecules display significant resonance stabilization, as indicated by their high resonance energy values. A comprehensive analysis of aromaticity was conducted using electronic and magnetic aromaticity indices, revealing that all three anions exhibit strong π-aromaticity and relatively weak σ-aromaticity.
ISSN:1520-5126
1520-5126
DOI:10.1021/jacs.4c14515