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.
2010
695
1651
1656
http://www.elsevier.com/locate/jorganchem
perfluoro-o-phenylenemercury DFT vibrational spectra
Eliano Diana; Edoardo Marchese
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2318/74097
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