Vibrational and DFT analysis of perfluoro-o-phenylenemercury compounds

Vibrational spectra (infrared and Raman) for perfluoro-o-phenylenemercury and 1,2-bis(chloromercurio)tetrafluorobenzene were recorded for the first time. A DFT computation was performed and vibrational modes assigned. The effect of basis set of mercury was evaluated. This has permitted to obtain a “fingerprint” scheme of the C6F4Hg2 unit, useful in the evaluation of intermolecular interaction of this family of compounds.