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Tetra-, hexa-, and octanitrogen molecules: a quantum chemical design and thermodynamic properties

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Abstract

The possibility for tetra-, hexa-, octa-, and decanitrogen to exist was analyzed using the QCISD(T)/TZVP and G4 quantum chemical calculations. The results obtained suggest the existence of only four allotropes of nitrogen whose molecules contain from four to eight atoms, viz., rectangular and tetrahedral N4, open-book N6, and cubic N8. The bond lengths and bond angles were calculated for all compounds, as well as selected thermodynamic parameters (standard enthalpy of formation ΔfHo, standard entropy of formation So, standard Gibbs energy of formation ΔfGo) of the compounds in the gas phase. The enthalpies and entropies of the oxidation reactions of each compound by molecular oxygen were calculated using the results of quantum chemical computations. All the oxidation reactions are highly exothermic and practically irreversible; therefore, the title allotropes of nitrogen may appear to be promising combustible materials.

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Authors and Affiliations

  1. Kazan Department of Joint Supercomputer Center of the Russian Academy of Sciences - Branch of the Federal State Institution, “Scientific Research Institute for System Analysis of the Russian Academy of Sciences”, 2/31 ul. Lobachevskogo, 420111, Kazan, Russian Federation

    D. V. Chachkov

  2. Kazan National Research Technological University, 68 ul. Karla Marksa, 420015, Kazan, Russian Federation

    O. V. Mikhailov

Authors
  1. D. V. Chachkov
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  2. O. V. Mikhailov
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Correspondence to O. V. Mikhailov.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2067—2072, November, 2020.

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Chachkov, D.V., Mikhailov, O.V. Tetra-, hexa-, and octanitrogen molecules: a quantum chemical design and thermodynamic properties. Russ Chem Bull 69, 2067–2072 (2020). https://doi.org/10.1007/s11172-020-3001-6

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  • DOI: https://doi.org/10.1007/s11172-020-3001-6

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