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- W1978341446 abstract "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 CC 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 CC stretching mode is almost completely due to the flux terms, suggesting that the presence of fluorine atoms make the charge along CC 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." @default.
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- W1978341446 date "1999-06-01" @default.
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- W1978341446 title "Quantum mechanical calculations and spectroscopic analysis of fluorinated vinyl ether molecules" @default.
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- W1978341446 doi "https://doi.org/10.1016/s0022-1139(98)00302-9" @default.
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