Towards understanding the spectroscopic features of enflurane. The fundamental and overtone bands of CH stretching vibrations

The near-IR and the mid-IR spectrum of enflurane dissolved in liquid Xe was studied at T ∼ 170 K. Inversion nature of the two CH stretching vibrations were analyzed by comparison of relative intensities of corresponding bands in a range of a first overtone and fundamental transition. The effect was explained by including features of the dipole moment function of enflurane. The analysis of the electro-optic parameters of the stable conformers was done with the help of MP2/6-311++G(df,pd) anharmonic calculations.