Theoretical study of the inversion barriers of monochloramine and hydroxylamine

Abstract

Second-order Møller–Plesset perturbation theory is used with basis sets of TZ2P, or better quality, to obtain the structure of the minima and transition states of the amino inversion mode for monochloramine (NH₂Cl) and hydroxylamine (NH₂OH). The inversion barriers obtained at the MP2/TZ2P + f level are lower by ca. 1000 cm^–1 than those previously estimated, being 3123 and 4139 cm^–1 for monochloramine and hydroxylamine, respectively, and 2798 and 3861 cm^–1 when zero-point corrections are made.