溶液中去甲肾上腺素pK_a值的量子化学研究  

Quantum chemistry study of pK_a for norepinephrine in aqueous solution

作　　者：吕海婷[1] 陈喜[1] 湛昌国[1] 

机构地区：[1]华中师范大学化学学院,武汉430079

出　　处：《华中师范大学学报（自然科学版）》2004年第2期205-206,209,共3页Journal of Central China Normal University：Natural Sciences

基　　金：教育部高校青年骨干教师资助项目(GG-150-10511-1003).

摘　　要：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[1].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.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.

关 键 词：去甲肾上腺素 PKA FPCM 溶剂化 从头算 

分 类 号：O641.12[理学—物理化学]