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Title: A theoretical study of thionitrosyl azide (N-3-N=S), thiazyl azide (N-3-S N) and nitrosyl azide (N-3-N=O)
Authors: Nguyen, Minh Tho ×
Flammang, R #
Issue Date: 1996
Publisher: VCH PUBLISHERS INC
Series Title: Chemische Berichte vol:129 issue:11 pages:1373-1377
Conference: date:UNIV MONS,ORGAN CHEM LAB,B-7000 MONS,BELGIUM
Abstract: Stimulated by the recent detection of nitrosyl azide (N-3-N=O), we investigated the stability of the sulfur analogues thionitriosyl azide (N-3-N=S) and thiazyl azide (N-3=SN) by using ab initio MO calculations up to the QCISD(T)/6-311+G(d)//QCISD/6-311G(d) + ZPE level. Both azides have a similar energy content. While thionitrosyl azide is not stable with respect to Na elimination, thiazyl azide resists to this process by an energy barrier of about 110 kJ/mol. The NS and N-3 fragments resulting from homolytic cleavage Lie about 100 kJ/mol above the azides. The five-membered ring is thermodynamically much more stable than both azides but kinetically unstable with respect to cheletropic decomposition yielding N2S + N-2. Overall, trans-thiazyl azide is the most Likely candidate for experimental observation of, for example, the reaction of NS+ salts with the azide anion. IR wavenumbers of the azides were also predicted.
ISSN: 0009-2940
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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