Viability of aromatic all-pnictogen anions†
Abstract
Aromaticity in novel cyclic all-pnictogen heterocyclic anions, P2N3β and P3N2β, and in their heavier analogues is studied using quantum mechanical computations. All geometrical parameters from optimized geometry, bonding, electron density analysis from quantum theory of atoms in molecules, nucleus-independent chemical shift, and ring current density plots support their aromaticity. The aromatic nature of these molecules closely resembles that of the prototypical aromatic anion, C5H5β. These singlet C2v symmetric molecules are comprised of five distinct canonical structures and are stable up to at least 1000 fs without any significant distortion. Mechanistic study revealed a plausible synthetic pathway for P3N2β β a click reaction between N2 and P3β, through a C2v symmetric transition state. Besides this, the possibility of P3N2β as a Ξ·5-ligand in metallocenes is studied and the nature of bonding in metallocenes is discussed through the energy decomposition analysis.
- This article is part of the themed collection: Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure