Selenol-compounds were studied by ¹H, ¹³C, and ⁷⁷Se NMR spectroscopy as a function of pH, and their acid-base properties were analysed by case-tailored evaluation methods. Macroscopic and microscopic protonation constants were determined, and the concomitant interactivity parameters were calculated. The species- and site-specific protonation constants are interpreted by means of inductive and shielding effects, also, in comparison with their sulfur containing analogues. The species-specific chemical shifts of these compounds show close correlation with the corresponding selenolate protonation constants. This relationship is observed and described for selenolates for the first time, and allows the prediction of selenolate oxidizabilities in important biomolecules.

在¹ H，¹³ C和^77下研究硒醇化合物Se NMR光谱作为pH的函数，并通过量身定制的评估方法分析了它们的酸碱性质。确定宏观和微观质子化常数，并计算相互作用参数。与它们的含硫类似物相比，通过感应和屏蔽效应来解释物种和位点特定的质子化常数。这些化合物的物种特异性化学位移显示与相应的硒酸酯质子化常数紧密相关。首次观察到并描述了亚硒酸酯的这种关系，并允许预测重要生物分子中的硒酸酯氧化性。