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

Vibrational absorption and circular dichroism spectra of desflurane have be en measured in chloroform solution in the 2000-900 cm(-1) region. These spe ctra are compared with the ab initio predictions of absorption and VCD spec tra obtained with density functional theory using B3LYP/6-31G* and B3PW91/6 -311G(2d) basis sets for different conformers of desflurane. These results confirm the assignment of the (R) configuration to (-)-desflurane and sugge st that three different conformers of desflurane are responsible for the ob served spectral features in the solution phase.