Title of article
Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations
Author/Authors
Tommasini، نويسنده , , M. and Castiglioni، نويسنده , , C. and Milani، نويسنده , , A. and Zerbi، نويسنده , , G. and Radice، نويسنده , , S. and Toniolo، نويسنده , , P. and Grossi، نويسنده , , C. and Picozzi، نويسنده , , R. and Di Meo، نويسنده , , A. and Tonelli، نويسنده , , C.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
10
From page
320
To page
329
Abstract
A new partially halogenated ether (ClCF2CF(CF3)OCF2CH3) has been synthesized and characterized using DSC, GC, 1H and 19F NMR, IR. The experimental infrared spectra of this “flexible” molecule have been successfully interpreted on the basis of reliable Density Functional Theory calculations. An efficient method useful for the identification of the many stable conformers has been developed and applied. Infrared spectra of the stable conformers have been simulated after full geometry optimization. The results obtained allow detection of conformation-sensitive bands, making possible the interpretation of fine details in the spectra.
Keywords
Ether , infrared spectroscopy , fluorine , DFT , conformational analysis , Synthesis
Journal title
Journal of Fluorine Chemistry
Serial Year
2006
Journal title
Journal of Fluorine Chemistry
Record number
1609195
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