The Open Physical Chemistry Journal

2010, 4 : 17-27
Published online 2010 August 06. DOI: 10.2174/1874067701004010017
Publisher ID: TOPCJ-4-17

IR Spectra and Vibrational Modes of the Hydrofluoroethers CFOCH3, CFOCFH, and CFOCFCFH and Corresponding Alkanes CFCH, CFCFH, and CFCFCFH

Jonathan E. Stevens , Lindsey D. Macomber and Lauren W. Davis
University of Detroit Mercy, Detroit MI 48219-3038, USA

ABSTRACT

The structures and IR spectra of CF3OCH3, CF3OCF2H, and CF3OCF2CF2H and corresponding alkanes CF3CH3, CF3CF2H, and CF3CF2CF2H have been calculated using the B3LYP method with a 6-311G(2d,2p) basis set. The calculated IR spectra are consistent with, and provide additional confidence in, the available experimental data.

Keywords:

Density functional theory, infrared spectroscopy, IR spectra, global warming, CFC replacements..