Effects of jump dynamics on solid state nuclear magnetic resonance line shapes and spin relaxation times

Variable-Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids

“…We therefore report calculated shielding tensors in the form of chemical shift tensors with principal components defined as δ 11 ≥ δ 22 ≥ δ 33 . 76 The EXPRESS software 21 was used within MATLAB 7.10 to simulate the effects of the SO 3 group rotations on the 17 O NMR spectra. These dynamics were modeled as Markovian jumps between the three oxygen sites within the SO 3 group.…”

Direct detection of nitrogen-14 in solid-state NMR spectroscopy

“…20) [92]. Using the EXPRESS software [93] to model the effects of the 180° flipping around the carbonyl bond, they noted that the outermost edges of the powder patterns exhibited the strongest T 2 anisotropy, allowing the flip rate to be quantified from this region of the pattern alone. To simulate the WURST-QCPMG experiment in the presence of d ynamics would be highly computationally demanding due to the complex nature of the pulse shapes, the long acquisition times, and the large number of c rystallite orientations over which the simulations must be averaged.…”

Fast Molecular Rotor Dynamics Modulated by Guest Inclusion in a Highly Organized Nanoporous Organosilica

“…6 10 7 Hz were obtained at room temperature. [8] This extremely rapid regime of motion in a crystalline solid exceeds the exchange rates of p-phenylene groups in most organic materials and solid polymers. [9] Notably, the dynamics detected in this case are orders of magnitude faster than those recently detected in the metalorganic framework MOF-5, which are still in the slow exchange regime at room temperature.…”