ISSN:
0009-2940
Keywords:
Nitrogen oxides
;
Calculations, ab initio
;
Tetranitrogen monoxide
;
Dinitrogen monoxide
;
Chemistry
;
Inorganic Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cber.19951280220
