Department of Materials Science and Engineering, Gwangju Institute of Science and Technology, Gwangju 500-712, Korea.
J Phys Chem A. 2009 Nov 19;113(46):13036-40. doi: 10.1021/jp9053583.
Melamine and its hydrolysis products (ammeline, ammelide, and cyanuric acid) recently attracted great attention as major food contaminants. Developing analytical tools to quantify them requires exact knowledge of their acid dissociation constants (pK(a) values). Herein, we calculated the pK(a) values of these melamine derivatives in water, using a density functional theory quantum mechanical method [B3LYP/6-311++G(d,p)] in combination with the Poisson-Boltzmann continuum solvation model. The excellent agreement of the calculated values with the experimental ones shows that our method can be used to predict such properties of other food contaminants.
三聚氰胺及其水解产物（三聚氰酰胺、三聚氰酸二酰胺和三聚氰酸）最近作为主要的食物污染物引起了极大的关注。开发用于定量它们的分析工具需要准确了解它们的酸离解常数（pK(a) 值）。在此，我们使用密度泛函理论量子力学方法（B3LYP/6-311++G(d,p)）与泊松-玻尔兹曼连续体溶剂化模型相结合，计算了这些三聚氰胺衍生物在水中的 pK(a) 值。计算值与实验值的良好一致性表明，我们的方法可用于预测其他食物污染物的此类性质。
