摘要
酸碱性是分子非常重要的物理化学性质之一通常用pKa值来表示,但由于受稳定性等诸多因素的制约从实验上准确测定一些分子的pKa值仍有困难.从理论和计算上寻找有效和可靠的预测酸碱性的方法仍然是目前文献上活跃的课题.最近,我们从密度泛函活性理论的角度提出了一个简单而有效的方法来计算分子的酸碱性.本文试图把该方法应用于苯甲酸体系,预测单取代和多取代苯甲酸的pKa值.我们发现,本文的预测结果比文献报道最好的计算值都要精确.
Molecular acidity is one of the most important physicochemical properties of molecules,yet difficult to experimentally measure and computationally predict in many cases.To develop an efficient and reliable approach from theory to calculate molecular pKa values is challenging and still of recent interest in the literature.A novel approach from density functional reactivity theory has recently been developed by us.In this Letter,we apply the approach to substituted benzoic acids.Our results show that the new approach is able to provide quantitative predictions for their pKa values,better than the best computational results reported in the literature.
出处
《晓庄学院自然科学学报》
CAS
北大核心
2011年第1期52-55,共4页
Journal of Natural Science of Hunan Normal University
基金
This work was supported in part by a special funding from Hunan Helpful
关键词
酸碱性
密度泛函活性理论
PKA值
molecular acidity
density functional reactivity theory
pKa value
