Spectroscopic Observation of a Group 12 Oxyfluoride: A Matrix-Isolation and Quantum-Chemical Investigation of Mercury Oxyfluorides


  • L.A. gratefully acknowledges financial support from DOE Grant DE-SC0001034 and NCSA computing Grant CHE07-0004N. S.R. thanks the DFG project HA 5639/3-1 and the Fonds der Chemischen Industrie (FCI) for financial support, the BWGrid cluster for computational resources, and Profs. I. Krossing and H. Hillebrecht for their generous and continuous support.


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Getting to the root of Hg: Experiments with amalgams as a source for laser-ablated Hg atoms as reaction partners with OF2 gave strong HgF2 IR absorptions and new bands in the Hg[BOND]F stretching region for OHgF and FOHgF molecules trapped in solid neon and argon. Assignment of these new bands to the first oxyfluoride of mercury, OHgF, and to the FOHgF insertion product is supported by quantum-chemical methods.