Molecular conformations of a partially halogenated ether: A study based on infrared spectroscopy and density functional theory calculations

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.