Nitrosonium Nitrite Isomer of N2O3: Quantum-Chemical Data
Journal of Structural Chemistry
, E-ISSN: 1573-8779
||Density functional method, Dinitrogen trioxide, Isomers, Nitrosonium nitrite, Quantum-chemical calculations
Boreskov Institute of Catalysis SB RAS
Volodymyr Dahl East Ukrainian National University
The geometrical, electronic, and thermodynamic parameters of three known isomers of dinitrogen trioxide N2O3 were calculated by the density functional theory DFT/B3LYP method using the 6-311++G(3df) basis. The structure of the new isomer, NONO2, was calculated. From the calculation of vibrational frequencies it follows that the structure of NONO2 has a local potential energy minimum and corresponds to the stationary state of the N2O3 isomer. The molecular structure of NONO2 is characterized by a substantial negative charge on the NO2 fragment and positive charge on the NO fragment. The electronic structure of the isomer can be characterized as nitrosonium nitrite, which can be oxidized to nitrite and participate in nitrosylation in accordance with the biogenic characteristics of the NOx intermediate, assumed to be formed in biological systems during the oxidation of NO.