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Issue 17, 2016
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Viability of aromatic all-pnictogen anions

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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

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The article was received on 24 Nov 2015, accepted on 21 Dec 2015 and first published on 21 Dec 2015

Article type: Paper
DOI: 10.1039/C5CP07236K
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Citation: Phys. Chem. Chem. Phys., 2016,18, 11738-11745
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    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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