We investigate the first absorption band and the 13 C and 17 O magnetic shieldings of
vitamin E models in chloroform and in water using the S-MC/QM methodology in
combination with the TD-DFT and GIAO approaches. The results show that the solvent
effects on these spectroscopic properties are small but a proper description of the solvent
shift for 17 O magnetic shielding of the hydroxyl group in water requires the use of explicit
solute–solvent hydrogen bonds. In addition, the effect of the replacement of hydrogen atoms …