title: 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 η(5)-ligand in metallocenes is studied and the nature of bonding in metallocenes is discussed through the energy decomposition analysis.
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. pkc@chem.iitkgp.ernet.in and Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. anoop@chem.iitkgp.ernet.in.
authors.forename: Subhajit
authors.initials: S
authors.lastname: Mandal
authors.affiliation: Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. anoop@chem.iitkgp.ernet.in.
authors.forename: Surajit
authors.initials: S
authors.lastname: Nandi
authors.affiliation: Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. anoop@chem.iitkgp.ernet.in.
authors.forename: Anakuthil
authors.initials: A
authors.lastname: Anoop
authors.affiliation: Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur 721302, India. pkc@chem.iitkgp.ernet.in.
authors.forename: Pratim Kumar
authors.initials: PK
authors.lastname: Chattaraj