화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.46, 9597-9604, 2020
Solid-State O-17 NMR Studies of Sulfonate Jump Dynamics in Crystalline Sulfonic Acids: Insights into the Hydrogen Bonding Effect
We report variable-temperature (VT) O-17 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 O-17 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 O-17 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.