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Roads to pentazolate anion: a theoretical insight.

Tao Yu1, Yi-Ding Ma1, Wei-Peng Lai1

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|June 13, 2018
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Summary

The formation of the pentazolate anion (PZA) is explored through computational methods, revealing that oxidation pathways involving p-pentazolylphenolate and p-pentazolylphenol with m-CPBA are most feasible. These reactions show competitive barriers for PZA formation versus dinitrogen evolution.

Keywords:
pentazolepolynitrogenpotential energy surfacereaction mechanism

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Area of Science:

  • Computational Chemistry
  • Inorganic Chemistry
  • Reaction Mechanism Studies

Background:

  • The formation mechanism of the pentazolate anion (PZA) remains unclear.
  • Understanding PZA formation is crucial for its potential applications.

Purpose of the Study:

  • To elucidate the possible formation pathways of the pentazolate anion (PZA).
  • To investigate the thermodynamic feasibility and kinetic barriers of different PZA formation routes.
  • To study the stability and reactivity of PZA under various conditions.

Main Methods:

  • Computational electronic structure calculations including hybrid density functional, double hybrid density functional, and coupled-cluster theories.
  • Potential energy surface calculations for key intermediates like phenylpentazole (PPZ) and its derivatives.
  • Analysis of reaction barriers and thermodynamic stability for proposed PZA formation mechanisms.

Main Results:

  • C-N bond cleavage in PPZ and its radical are energetically unfavorable at ambient conditions.
  • Oxidation of p-pentazolylphenolate anion (p-PZPolA) and p-pentazolylphenol (p-PZPol) with m-chloroperbenzoic acid (m-CPBA) can form PZA with competitive barriers.
  • The pentazolate anion exhibits improved kinetic stability when confined in coordinate compounds with crystal waters.

Conclusions:

  • Oxidation mechanisms involving p-PZPolA and p-PZPol with m-CPBA are promising pathways for PZA synthesis.
  • PZA formation barriers compete with dinitrogen evolution, suggesting potential for energetic material applications.
  • The stability of PZA is influenced by its environment, with proton transfer and coordination complexation affecting its dissociation and kinetic stability.