화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.103, No.29, 6127-6132, 1999
Vibrational circular dichroism, absolute configuration, and predominant conformations of volatile anesthetics: Desflurane
Vibrational absorption and circular dichroism spectra of desflurane have been measured in chloroform solution 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 B3PW91/6-311G(2d) basis sets for different conformers of desflurane. These results confirm the assignment of the (R) configuration to (-)-desflurane and suggest that three different conformers of desflurane are responsible for the observed spectral features in the solution phase.