Mass-Spectrometric Experiments together with Electronic Structure Calculations Support the Existence of the Elusive Ammonia Oxide Molecule and Its Radical Cation
✍ Scribed by Mark Brönstrup; Detlef Schröder; Ilona Kretzschmar; Christoph A. Schalley; Helmut Schwarz
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 400 KB
- Volume
- 1998
- Category
- Article
- ISSN
- 1434-1948
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✦ Synopsis
Mass-spectrometric experiments were combined with ab 49.5 kcal mol -1 and 64.2 kcal mol -1 , respectively. Adiabatic ionization of 2 (IE a = 9.15 eV) yields 2 •+ , which is 21.4 kcal initio calculations to explore the cationic and neutral [H 3 ,N,O] •+/0 potential energy surfaces and relevant anionic mol -1 more stable than 1 •+ and 36.4 kcal mol -1 more stable than 3 •+ . The barriers associated with the isomerizations of species. The calculations predict the existence of three stable cationic and neutral [H 3 ,N,O] •+/0 isomers, i.e. ammonia oxide the cations are 58.6 kcal mol -1 for 2 •+ Ǟ 1 •+ and 71.4 kcal mol -1 for 2 •+ Ǟ 3 •+ . Collisional activation (CA) and H 3 NO •+/0 (1 •+/0 ), hydroxylamine H 2 NOH •+/0 (2 •+/0 ) and the imine-water complex HNOH 2
•+/0 (3 •+/0 ). Hydroxylamine 2 unimolecular decomposition (MI) experiments allow for a clear distinction of 1 •+ from 2 •+ . Besides, neutralization/ represents the most stable isomer on the neutral surface (E rel = 0), and the metastable isomers 1 (E rel = 24.8 kcal mol -1 ) reionization (NR) experiments strongly support the gasphase existence of the long-sought neutral ammonia oxide.