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

The reaction of oxygen difluoride, OF2, with nitrosyl fluoride, NOF, afford ed as the main products FNO2, F-2, NF3 and O-2. No ONF3 was detected as a m ajor product. Likely mechanisms to account for the formation of the observe d products have been proposed on the basis of high level ab initio computat ions. According to ab initio calculations, OF2 reacts in a bimolecular reac tion with NOF according either (i) forming FNO2 and F-2 directly or (ii) fo rming the peroxide species F2N-O-O-F as an unstable intermediate which then decomposes in an unimolecular decomposition to yield NF3 and O-2 The likel y intermediate compound F2N-O-O-F was shown using quantum chemical calculat ions to possess a true minimum on its potential energy surface and the stru cture and vibrational data of F2N-O-O-F were calculated at MP2(FULL)/6-311G (d) level of theory. (C) 2000 Elsevier Science S.A. All rights reserved.