Quantum-chemical evidence for the possible existence of a new isomer of dinitrogen tetraoxide

The geometric, electronic, and thermodynamic parameters of six known isomers of the molecular structure of dinitrogen tetraoxide N2O4 were calculated by the quantum-chemical DFT/B3LYP density functional method with the 6-311++G(3df) basis set. The structure of a new isomer of dinitrogen tetraoxide NONO3, which is characterized by a local potential energy minimum and corresponds to a stationary state of the N2O4 isomer, was calculated. The DFT calculations showed that this structure NONO3 is characterized by a significant negative charge on the NO3 fragment and a positive charge on the NO fragment. The calculated dipole moment of nitrosonium nitrate NO+NO3− in the gas phase is 4.13 D.