QUANTUM-CHEMICAL DFT CALCULATIONS OF THE MOLECULAR STRUCTURE OF N2O5 IN THE GAS AND SOLID PHASES

By functional density quantum-chemical method (DFT/B3LYP using the 6-311++G(3df)) it has been shown that the molecular structures of N2O5 with Cs and C2 symmetries are energetically equivalent. It follows from calculations of the vibrational frequencies that both structures are characterized by potential energy minima and correspond to stationary states of the N2O5 molecule. It is proposed, on the basis of a comparison of the calculated and experimental vibrational spectra of N2O5, that dinitrogen pentaoxide exists in the gas phase as an equimolecular mixture of N2O5 molecules with Cs and C2 symmetry, while in the solid phase it is characterized by the C2 molecular structure.