Title: Theoretical study of the potential-energy surface related to H2N+NS reaction: N-2 vs H-2 elimination
Authors: Nguyen, LT ×
Le, TN
Nguyen, Minh Tho #
Issue Date: 1998
Series Title: Journal of the Chemical Society. Faraday transactions vol:94 issue:24 pages:3541-3547
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium; HoChiMinh City Univ Technol, Fac Chem Engn, Thanh Pho Ho Chi Minh, Vietnam; Univ Danang, Fac Chem, Danang, Vietnam
Abstract: The potential-energy surface related to the H2N + NS reaction, which involves 13 intermediates and fragment products, as well as 14 transition structures has been fully characterized using both molecular orbital (MP2) and density functional theory (B3LYP) and the 6-311+ +G(d,p) basis set. Improved electronic energies have also been obtained using single-point coupled-cluster CCSD(T) calculations. The system is shown to have three different groups of products: N2H + SH, N2S + H-2 and N-2 + H2S and a rather complex reaction mechanism. Starting from H2N + NS, several low-lying [H2N2S] isomers participate in the elimination of H-2 and N-2. The N-2 elimination appears to be favoured over other reaction channels in the destruction of NS. The standard enthalpies of formation of the most stable isomers have been estimated, Delta(f)H(298)(degrees), in kJ mol(-1): H2N-N=S: 250, H2N-S drop N: 262, NH=NH=S: 264, NH=N-SH :247 and NH=S=NH: 318.
ISSN: 0956-5000
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science