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Reaction of NS with N3
Authors:Thomas M Klapötke  Axel Schulz
Institution:

Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, U.K.

Abstract:Thionitrosyl hexafluoroarsenate, NS]AsF6], reacted with caesium azide, Cs]N3], to form S2N2 which polymerized to give (SN)x. The structures of the following likely intermediate species were calculated at correlated MP2/6–31G(d,p) level of theory (relative energies in kcal mol−1): thionitrosyl azide, N3---N=S (37.8), thiazyl azide, N3---Striple bond; length as m-dashN (39.2) and cyclic N4S (0.0).
Keywords:ab initio computations  azide chemistry  covalent azides  thiazyl azide  thionitrosyl hexafluoroarsenate
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