Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study
Shailja Jain, David Danovich, Slavko Radenković, Sason Shaik
Abstract
This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N 5 – ], ( a )), which was detected by Christe et al. in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P 5 – ] ( 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.
Topics & Concepts
AromaticityChemistryDelocalized electronElectron delocalizationCyclopentadieneMoleculeResonance (particle physics)AntiaromaticityComputational chemistryCrystallographyAtomic physicsOrganic chemistryCatalysisPhysicsSynthesis and Properties of Aromatic CompoundsCrystallography and molecular interactionsSolid-state spectroscopy and crystallography