Vibrational circular dichroism, absolute configuration and predominant conformations of volatile anesthetics: 1,2,2,2-tetrafluoroethyl methyl ether

Vibrational absorption and circular dichroism spectra of (-)-1,2,2,2-tetraf luoroethyl methyl ether have been measured in CCl4 solution in the 2000-900 cm(-1) region. These spectra are compared with the ab initio predictions o f absorption and VCD spectra obtained with density functional theory using B3LYP/6-31G* and B3PW91/6-311G(2d) basis sets for different conformers of ( R)-1,2,2,2-tetrafluoroethyl methyl ether. The results suggest that the tran s-conformer of 1,2,2,2-tetrafluoroethyl methyl ether is predominant in the solution phase and that the (-)enantiomer has the R-configuration, (C) 1999 Elsevier Science Ltd. All rights reserved.