Reaction of (COCl)2 with AgN3: Evidence for the Formation of Oxalyl Diazide O2C2(N3)2

Oxalyl diazide O2C2(N3)2 has been generated in the heterogeneous reaction of (COCl)2 vapor with AgN3 at room temperature. Evidence for the formation of O2C2(N3)2 is based on on-line photoelectron spectroscopy (PES) characterization combined with the density functional B3LYP and outer valence Green’s function (OVGF) calculations. The good agreement between the experimental spectra and theoretical calculation shows that O2C2(N3)2 has adiabatic ionization energy of 10.11 eV. Our results also suggest that O2C2(N3)2 has high conformational flexibilities and that the planar conformers are energy-favorable in gas phase.