ABSTRACT

This is an addendum to our preceding article, ‘NMR pD-variation method to determine the proper stabilities of organic electrolyte complexes: case of histidine complexes with a cyclophane acid’ Supramolecular Chemistry https://doi.org/10.1080/10610278.2022.2134017, which proposes that the species distribution of complexes between organic electrolytes is determined by observing the pD dependence of NMR signals for a mixture of the reactants; the species distribution can be replotted in a pH scale. This addendum demonstrates that the process of data analysis is simplified even more reliably by employing a global fitting method in place of a local, successive method used previously; comparative evaluation was made using Excel® spreadsheets appended. The straightforward global analysis will facilitate the practice of pD-variation NMR titration. The application range is potentially extendable by the use of ¹³C NMR, which overcomes some weak points of the ¹H NMR method.

摘要

这是我们上一篇文章的附录，“NMR pD 变化方法确定有机电解质复合物的适当稳定性：组氨酸与环烷酸复合物的案例”超分子化学https://doi.org/10.1080/10610278.2022.2134017，提出通过观察反应物混合物的 NMR 信号的 pD 依赖性来确定有机电解质之间络合物的物种分布；物种分布可以用 pH 值重新绘制。本附录表明，通过采用全局拟合方法代替先前使用的局部连续方法，可以更可靠地简化数据分析过程；使用附加的 Excel® 电子表格进行比较评估。简单的全局分析将有助于 pD 变化 NMR 滴定的实践。通过使用^{13 C NMR 可以扩展应用范围，克服1} H NMR 方法的一些弱点。