A theoretical investigation of the reaction of oxygen difluoride with nitrosyl fluoride

The reaction of oxygen difluoride, OF2, with nitrosyl fluoride, NOF, afforded as the main products FNO2, F2, NF3 and O2. No ONF3 was detected as a major product. Likely mechanisms to account for the formation of the observed products have been proposed on the basis of high level ab initio computations. According to ab initio calculations, OF2 reacts in a bimolecular reaction with NOF according either (i) forming FNO2 and F2 directly or (ii) forming the peroxide species F2N–O–O–F as an unstable intermediate which then decomposes in an unimolecular decomposition to yield NF3 and O2. The likely intermediate compound F2N–O–O–F was shown using quantum chemical calculations to possess a true minimum on its potential energy surface and the structure and vibrational data of F2N–O–O–F were calculated at MP2(FULL)/6-311G(d) level of theory.