【Abstract】 The pK_a value of norepinephrine in aqueous solution was calculated theoretically. Geometry optimizations were performed at ab intio B3LYP/6-31+G~* level. The solvent shifts were estimated at HF/6-31+G~* level using the fully polarizable continuum model (FPCM). The result demonstrated that whereas the pure FPCM calculations can reasonably predict the pK_a of norepinephrine, the FPCM-based hybrid supermolecule-continuum approach can provide more accurate prediction of the pK_a.更多还原