DFT investigation of structures of nitrosamine isomers and their transformations in gas phase

Abstract

The geometrical structures of H2NNO nitrosamine isomers have been obtained by geometry optimizations using the DFT method at the RB3LYP/aug-cc-pVDZ level of theory. One amino, 4 imino tautomers, 2 zwitterionic and 2 oxadiaziridine isomers of the H2NNO nitrosamine have been found. The most stable species of the nitrosamine isomers existing as an amino form has been found. Energetics, thermodynamic properties, rate constants and equilibrium constants of all transformation reactions have been determined. The energy profile for the transformation reactions of the nitrosamine isomers has been presented. © 2006 Elsevier B.V. All rights reserved.