Vibrational circular dichroism, absolute configuration and predominant conformations of volatile anesthetics: enflurane

Vibrational absorption and circular dichroism spectra of enflurane (C*HFCl- CF2-O-CF2H) have been measured in the 2000-900 cm(-1) region. These spectra are compared with the ab initio predictions of absorption and VCD spectra obtained with density functional theory using B3LYP/6-31G* and B3PW91/6-311 G(2d) basis sets for different conformers of enflurane. These results confi rm the assignment of (S) configuration to (+)-enflurane and suggest that at least four different conformers of enflurane are responsible for the obser ved spectral features in the solution phase. (C) 2000 Elsevier Science B.V. All rights reserved.