Zerfall von Nitrosylazid, N4O: Existieren auch cyclische Stickstoff‐Oxide?

Decomposition of Nitrosyl Azide, N4O: Are Cyclic Nitrogen Oxides Existent? The unimolecular decomposition of nitrosyl azide (tetranitrogen monoxide), N4O, was studied at the electron‐correlated, spin‐restricted RMP2 level with the 6–31G(d,p) and 6–31+G* basis sets. Frequency calculations were performed at 6–31+G* on the optimized structures. It is demonstrated that the experimentally established trans‐trans‐N4O (Cs) may either interconvert into cis‐cis‐N4O which upon decomposition forms cyclic N4O (C2v) as an intermediate species to finally give N2O (C∞v) and N2, or trans‐trans‐N4O may directly dissociate into cyclic N2O (C2v) and N2. All structures determined were rationalized by energy hypersurface calculations.