Computational studies of the halooxyhalocarbenes XOCX (X = F, Cl)

Abstract

Ab initio calculations at the B3LYP, MP2, MP4 and CCSD(T) levels of theory were performed to predict the stability of the halooxyhalocarbenes, XOCX (X = F, Cl). The calculations indicate that the nonlinear FOCF molecule is stable with an energy 16 kJ mol−1 below the energy of possible reacting fragments F2 and CO. However, a nonlinear equilibrium structure for ClOCCl was located, but it was found to be about 192 kJ mol−1 higher in energy than the energy of Cl2 and CO. The charge distribution in these molecules was analysed using the atoms in molecules (AIM) method.