We report variable-temperature (VT) ¹⁷O solid-state nuclear magnetic resonance (NMR) spectra for three crystalline sulfonic acids: l-cysteic acid monohydrate (CA), 3-pyridinesulfonic acid (PSA), and p-toluenesulfonic acid monohydrate (TSA). We were able to analyze the experimental VT ¹⁷O NMR spectra to obtain the activation barriers for SO₃^– jumps in these systems. Using the density functional-based tight-binding (DFTB) method, we performed potential energy surface scans for SO₃^– jumps in the crystal lattice of CA, PSA, and TSA, as well as for three related crystalline sulfonic acids (taurine, homotaurine, and 4-aminobutane-1-sulfonic acid) for which relevant ¹⁷O solid-state NMR data are available in the literature. The calculated activation barriers are in reasonable agreement with the experimental values. On the basis of the DFTB results, we hypothesized that activation barriers for SO₃^– jumps in the crystal lattice depend largely on the hydrogen bonding energy difference between the ground state and the transition state.

中文翻译：

---

固态磺酸盐跃迁动力学的固态¹⁷ O NMR研究：氢键效应的见解。

我们报告了三种结晶磺酸的可变温度（VT）¹⁷ O固态核磁共振（NMR）光谱：l-半胱氨酸一水合物（CA），3-吡啶磺酸（PSA）和对-甲苯磺酸一水合物（ TSA）。我们能够分析实验VT ¹⁷ öNMR谱以获得用于SO活化障碍₃ ^-跳跃这些系统。使用基于密度泛函的紧密结合（DFTB）方法，我们对SO ₃进行了势能面扫描^–在CA，PSA和TSA的晶格中跳跃，以及在三种相关的结晶磺酸（牛磺酸，高牛磺酸和4-氨基丁烷-1-磺酸）中跃迁，其相关的¹⁷ O固态NMR数据可用于文献。计算出的激活势垒与实验值合理一致。在DFTB结果的基础上，我们假设为使得活化能垒₃ ^-跳跃在晶格上的基态和过渡态之间的氢键键合能量差很大程度上取决于。