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.
Vibrational and DFT analysis of perfluoro-o-phenylenemecury compounds
DIANA, Eliano;
2010-01-01
Abstract
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.File in questo prodotto:
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