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- W2020172017 abstract "Abstract The supramolecular solid state structure of Na + , K + , Ca 2+ and NH 4 + salts of difluoro((2,2,4,5-tetrafluoro-5-(trifluoromethoxy)-1.3-dioxolan-4-yl)oxy)acetic acid have been investigated by means of IR and Raman vibrational spectroscopy, and Density Functional Theory (DFT) calculations on suitable molecular models. In the case of NH 4 + salts, additional insights have been provided by X-Ray diffraction measurements on crystalline powders. Based on the analysis of IR and Raman spectra, the structure of the different salts at the molecular level is identified. In NH 4 + salts, the spectra indicate the existence of different stable complexes, while for the other salts only one type of aggregation is observed. For NH 4 + salts, it has been analyzed the effect of solvation in water, focusing on the specific features shown by the IR spectrum: this gave a further insight on the peculiar aggregation properties observed. For all the cases studied, DFT calculations gave a satisfactory interpretation of the experimental vibrational spectra based on the structure of different models of molecular complexes, and allowed the identification of characteristic marker bands related to different supra-molecular architectures." @default.
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- W2020172017 date "2013-07-01" @default.
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- W2020172017 title "Structural and spectroscopic characterization of fluorinated dioxole based salts: a combined experimental and computational study" @default.
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- W2020172017 doi "https://doi.org/10.1016/j.molstruc.2012.11.048" @default.
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