Global potential energy surface survey of pentanitrogen cation

Abstract

We reported hitherto the most extensive isomeric, interconversion and decomposition landscape of the pentanitrogen cation (N₅⁺) at the CCSD(T)_CBS//MP2/cc-pVTZ, CBS-QB3 and CCSD(T)_CBS//CCSD/cc-pVTZ levels. A maximum number of eleven isomers and fourteen transition states were located, among which three and eight were reported for the first time. Moreover, the counterion stabilisation effect by the model BF₄⁻ anion as well as the solvation effect in anhydrous HF solvent at different temperatures were investigated. Notably, although 01 is rather well known, a new type of N₂-extrusion process for the 01 salt (with BF₄⁻ counterion) was identified.

GRAPHICAL ABSTRACT

Keywords:

• Global potential energy surface survey
• pentanitrogen cation
• transition states
• isomers
• kinetic stability

Acknowledgements

The reviewer's invaluable comments and suggestions are greatly acknowledged.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Authours’ contributions

The manuscript was prepared through the contributions of all authors. All authors have approved the final version of the manuscript.

Data availability

The data supporting the results of this study can be obtained from the corresponding author upon reasonable request.

Additional information

Funding

This work was supported by National Natural Science Foundation of China [grant number 21773082]; Scientific Research Fund of Zhejiang Provincial Education Department [grant number 202250766]; the National Pre-research Funds of Hebei GEO University in 2023 [grant number QN2022006]; Science Research Project of Hebei Education Department [grant number QN2024255].