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.
收稿日期: 2004-02-25
引用本文:
吕海婷 陈喜 湛昌国. 溶液中去甲肾上腺素pKa值的量子化学研究[J]. , 2004, 43(2): 0-0.
吕海婷 陈喜 湛昌国. Quantum chemistry study of pKa for norepinephrine in aqueous solution. , 2004, 43(2): 0-0.
