Issue 17, 2016

Viability of aromatic all-pnictogen anions

Abstract

Aromaticity in novel cyclic all-pnictogen heterocyclic anions, P2N3 and P3N2, 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, C5H5. 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 P3N2 – a click reaction between N2 and P3, through a C2v symmetric transition state. Besides this, the possibility of P3N2 as a η5-ligand in metallocenes is studied and the nature of bonding in metallocenes is discussed through the energy decomposition analysis.

Graphical abstract: Viability of aromatic all-pnictogen anions

Supplementary files

Article information

Article type
Paper
Submitted
24 nov. 2015
Accepted
21 dic. 2015
First published
21 dic. 2015

Phys. Chem. Chem. Phys., 2016,18, 11738-11745

Author version available

Viability of aromatic all-pnictogen anions

S. Mandal, S. Nandi, A. Anoop and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2016, 18, 11738 DOI: 10.1039/C5CP07236K

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