All-nitrogen spiropentadiene-N5

J Chem Phys. 2021 Nov 7;155(17):174304. doi: 10.1063/5.0070369.

Abstract

Of the pentanitrogen cation (N5 +) family, the only experimentally known isomer is the V-shaped structure 01. Here, we showed that a super-high-energy (∼100 kcal/mol above 01) all-nitrogen spiropentadiene 02 with considerable σ-delocalization deserves pursuit as the first spirocyclic all-nitrogen molecule, at least spectroscopical.