Does OF2 Form Stable Transition Metal Complexes?. A Density Functional Investigation of the System (OC)5Cr/OF2
2014
Jacobsen, Heiko | Kraatz, Heinz-Bernhard | Ziegler, Tom | Boorman, Philip Michael
Density Functional Theory (DFT) within the Local Density Approximation (LDA) was employed to calculate the reaction of OF₂ with the metal fragment Cr(CO)₅. It is demonstrated that OF₂ does not show simple ligand behavior but reacts with the transition metal fragment under oxidative addition, leading to a chromium oxo-complex and transforming two cis CO into fluoroformyl ligands. We calculated this reaction to proceed without any major activation barrier and to be exothermic by about 100 kcal/mol. A possible mechanism for this reaction is discussed
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