A DFT Study of Transformation of Nitrosothiol Isomers and Their Decomposition to Nitric Oxide in Gas Phase

摘要

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. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 275-284, 2009