DOES OF2 FORM STABLE TRANSITION-METAL COMPLEXES - A DENSITY-FUNCTIONAL INVESTIGATION OF THE SYSTEM (OC)5CR OF2/

Density Functional Theory (DFT) within the Local Density Approximation (LDA) was employed to calculate the reaction of OF2 with the metal fr agment Cr(CO)5. It is demonstrated that OF2 does not show simple ligan d behavior but reacts with the transition metal fragment under oxidati ve addition, leading to a chromium oxo-complex and transforming two ci s CO into fluoroformyl ligands. We calculated this reaction to proceed without any major activation barrier and to be exothermic by about 10 0 kcal/mol. A possible mechanism for this reaction is discussed.