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A DFT study of transformation of nitrosothiol isomers and their decomposition to nitric oxide in gas phase
Author(s) -
Ruangpornvisuti Vithaya
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21808
Subject(s) - chemistry , decomposition , density functional theory , reaction rate constant , gas phase , nitric oxide , cis–trans isomerism , computational chemistry , phase (matter) , quantum chemical , oxide , stereochemistry , molecule , organic chemistry , kinetics , quantum mechanics , physics
The structures of nitrosothiol isomers were obtained by geometry optimizations using the density functional theory calculations. Two cis‐isomeric, 2 trans‐isomeric, and 1 zwitterionic species of the HSNO isomers were found and the most stable species is the trans‐isomer. Energetics, thermodynamic properties, rate constants, equilibrium constants of all transformation reactions, and their energy profiles were obtained. Decomposition of the HSNO trans‐isomer to nitric oxide was investigated and its rate constant was obtained. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009