Title: Theoretical study of the CH3+NSand related reactions: mechanism of HCN formation
Authors: Le, TN ×
Nguyen, LT
Nguyen, Minh Tho #
Issue Date: 1999
Series Title: Molecular physics vol:96 issue:12 pages:1817-1822
Conference: date:Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium; HoChiMinh City Univ Technol, Fac Chem Engn, Thanh Pho Ho Chi Minh, Vietnam
Abstract: More than thirty equilibrium and transition structures on the [CH3NS] potential energy surface have been located using the B3LYP/6-311 + + G(d,p) method. Thioformaldoxime (3) turns out to be the most stable isomer followed by thionitrone (2), a three-membered ring, thionitrosyl methane (1) and thiazyl methane. These isomers are connected to each other by 1,2H and 1,3H shifts and ring-chain rearrangement, but the associated energy barriers are rather high, making most of them stable with respect to unimolecular transformations. Starting from CH3 + NS, a possible initial atmospheric reaction, HCN formation appears to be the most favoured process through a cascade involvement oft, 2 and 3. The standard heats of formation, Delta H-f,298(0), are calculated to be: 3, 149 kJ mol(-1); and 1, 218 kJ mol(-1); using the CCSD(T)/6-311 + + G(3df,2p) method, with an error of +/-10 kJ mol(-1).
ISSN: 0026-8976
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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