کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1408747 1501770 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and spectroscopic characterization of fluorinated dioxole based salts: a combined experimental and computational study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Structural and spectroscopic characterization of fluorinated dioxole based salts: a combined experimental and computational study
چکیده انگلیسی

The supramolecular solid state structure of Na+, K+, Ca2+ and NH4+ 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 NH4+ 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 NH4+ salts, the spectra indicate the existence of different stable complexes, while for the other salts only one type of aggregation is observed. For NH4+ 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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1044, 24 July 2013, Pages 109–115
نویسندگان
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