TY - JOUR
T1 - Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions
T2 - A Comprehensive Study
AU - Jain, Shailja
AU - Danovich, David
AU - Radenković, Slavko
AU - Shaik, Sason
N1 - Publisher Copyright:
© 2024 American Chemical Society.
PY - 2024
Y1 - 2024
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85212783590&partnerID=8YFLogxK
U2 - 10.1021/jacs.4c14515
DO - 10.1021/jacs.4c14515
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C2 - 39700322
AN - SCOPUS:85212783590
SN - 0002-7863
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
ER -