Isotriazene: A Surprisingly Stable Minimum on the N_3H_3 Surface

摘要

In the course of a reinvestigation of the N_3H_3 energy surface to find transition states and reaction intermediates, we have discovered an unusual molecule that has a hypervalent nitrogen atom and a hypovalent nitrogen atom, yet has an energy lower than some of the isomers reported in earlier investigations. Isotriazene (1) has been optimized at the SCF, MBPT(2), and CCSD(T) levels of theory; at each level the energy of isotriazene is lower than the energy of the triaziridines, which are ring molecules on the N_3H_3 surface.