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.
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