Infrared spectroscopy in connection with quantum mechanical calculations based on density functional theory (DFT) method have been used for the characterization of fluorinated vinyl ethers. A good correspondence between experimental and calculated spectra has been found. The peculiar behaviour in terms of frequency and intensity parameters relative to the C=C stretching normal mode along a series of related compounds has been analysed and interpreted in terms of atomic polar tensor (APT) and equilibrium charge and charge fluxes (ECCFs) models. This study indicates that the IR intensity of the C=C stretching mode is almost completely due to the flux terms, suggesting that the presence of fluorine atoms make the charge along C-C bond very mobile. This approach, based on comparative analysis of experimental and theoretical data, allows a critical comparison between various chemically related molecules and provides information on the various effects of chemical substitution on the molecular charge distribution.
Quantum Mechanical Calculations and Spectroscopic Analysis of Fluorinated Vinyl Ether Molecules
CASTIGLIONI, CHIARA;ZERBI, GIUSEPPE
1999-01-01
Abstract
Infrared spectroscopy in connection with quantum mechanical calculations based on density functional theory (DFT) method have been used for the characterization of fluorinated vinyl ethers. A good correspondence between experimental and calculated spectra has been found. The peculiar behaviour in terms of frequency and intensity parameters relative to the C=C stretching normal mode along a series of related compounds has been analysed and interpreted in terms of atomic polar tensor (APT) and equilibrium charge and charge fluxes (ECCFs) models. This study indicates that the IR intensity of the C=C stretching mode is almost completely due to the flux terms, suggesting that the presence of fluorine atoms make the charge along C-C bond very mobile. This approach, based on comparative analysis of experimental and theoretical data, allows a critical comparison between various chemically related molecules and provides information on the various effects of chemical substitution on the molecular charge distribution.File | Dimensione | Formato | |
---|---|---|---|
Radice 99.pdf
Accesso riservato
:
Post-Print (DRAFT o Author’s Accepted Manuscript-AAM)
Dimensione
315.91 kB
Formato
Adobe PDF
|
315.91 kB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.