溶液中去甲肾上腺素pKa值的量子化学研究

去甲肾上腺素是一种重要的神经传递质，在植物性神经系统的肾上腺素神经元中起着神经传递、维持身体动态平衡等作用．这类物质在人体组织液(pH=7．4)的环境中主要是以质子化阳离子的形式存在，在体液中存在着酸碱电离平衡，许多生物体系就是通过胞内和胞外的介质进行质子交换反应。

Quantum chemistry study of pKa for norepinephrine in aqueous solution

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.