Geometric and electronic structures of benzoyl nitrite and benzoyl nitrate

The electronic structures of benzoyl nitrite (C6H5C(O)ONO) and benzoyl nitrate (C6H5C(O)ONO2) have been studied by HeI photoelectron spectroscopy (PES) and quantum chemical calculations. The photoelectron spectra are assigned with the help of the outer valence Green’s function (OVGF) calculations. The first vertical ionization energies of C6H5C(O)ONO and C6H5C(O)ONO2 are determined to be 9.20 and 9.54 eV, respectively. According to the results of theoretical calculations, it can be concluded that a planar CC(O)ONO skeleton in C6H5C(O)ONO and a planar CC(O)ON skeleton in C6H5C(O)ONO2 are the stable structures in the gas phase.