Structures of gas-phase nitrosamine-dimer isomers, their interconversions and energetics: A DFT study

Geometry optimizations of all isomers of nitrosamine dimer, (H2NNO)2 were carried out using density functional computations. Twelve nitrosamine dimer isomers and nine equilibria of their interconversions were found. The most stable isomer of the nitrosamine dimer is the species which is assembled from two amino isomers of nitrosamine monomer. Energetics, thermodynamic properties, rate constants and equilibrium constants of all interconversions of nitrosamine dimer isomers have been obtained.