Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study,Journal of the American Chemical Society

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Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2024-12-19 , DOI: 10.1021/jacs.4c14515
Shailja Jain, David Danovich, Slavko Radenković, Sason Shaik

This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N₅^–], (a)), which was detected by Christe et al. in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P₅^–] (b) and [cyclo-(CH)₅^–] (c). 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.

更新日期：2024-12-20

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