Banchob WannoVithaya RuangpornvisutiMahidol University2018-08-202018-08-202006-11-13Journal of Molecular Structure: THEOCHEM. Vol.775, No.1-3 (2006), 113-120016612802-s2.0-33748962003https://repository.li.mahidol.ac.th/handle/20.500.14594/22951Geometry optimizations of all isomers of nitrosamine dimer, (H2NNO)2were 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. © 2006 Elsevier B.V. All rights reserved.Mahidol UniversityBiochemistry, Genetics and Molecular BiologyChemistryPhysics and AstronomyArticleSCOPUS10.1016/j.theochem.2006.08.017