
%0 Journal Article
%A Marsden, CJ 
%T The Fate of CrO<sub>2</sub>F<sub>2</sub> in Highly Acidic Media: Fluoride Loss, O-Protonation or F-Protonation?
%J Australian Journal of Chemistry
%D 1990/12/01
%V 43
%N 12
%P 1991-2002
%K 
%R https://doi.org/10.1071/CH9901991
%U https://www.publish.csiro.au/paper/CH9901991 
%X Theoretical calculations at the DZ/SCF level are reported for CrO2F2 and for three of its possible products of interaction with highly acidic anhydrous hydrogen fluoride. The molecular structure and vibrational frequencies of CrO2F2 are reproduced with reasonable accuracy. It seems unlikely that CrO2F+ is formed from CrO2F2 in anhydrous hydrogen fluoride, since that ion is structurally unstable as an isolated entity. While the thermodynamic stabilities of CrO (OH)F2+ and CrO2F(FH)+ are almost identical, comparison of calculated vibrational frequencies with the experimental results of O'Donnell and coworkers suggests that the product of interaction of CrO2F2 with anhydrous hydrogen fluoride/SbF5 is CrO2F(FH]+, rather than CrO (OH)F2+. However, the Cr-F(H) bond in CrO2F(FH)+ is so much longer than the bond to the unprotonated fluorine that CrO2F(FH)+ is perhaps best described as a CrO2F+ ion strongly solvated by one HF molecule. 
