Encapsulation of xenon by bridged resorcinarene cages with high 129Xe NMR chemical shift and efficient exchange dynamics

NMR chemical shift of confined 129Xe: coordination number, paramagnetic channels and molecular dynamics in a cryptophane-A biosensor

“…The xTB code, which is used in the present work, has recently also been used in other MD simulation snapshot-based CS averaging studies. 82,83 Due to the flexibility of XBS systems and the important role played by the aqueous solution environment in their application, there is clearly demand for studies of NMR properties of Cr-XBS systems where MD of a dynamic cage in an explicit solvent is combined with QC shielding calculations on simulation snapshots. Such studies have been hindered by the large number of atoms involved in these systems and the limited computational resources.…”

“…The xTB code, which is used in the present work, has recently also been used in other MD simulation snapshot-based CS averaging studies. 82,83…”

Gas Uptake and Thermodynamics in Porous Liquids Elucidated by 129Xe NMR

“…Furthermore, the 129 Xe NMR chemical shift is highly sensitive to the atom’s local physical and chemical environment. For example, 129 Xe NMR has been shown to be an excellent probe for various materials, which include both pure solvents , as well as porous materials − such as solid POCs, , supramolecular cages, − biosensors, − metal–organic frameworks, − molecular wheels, zeolites, ionic liquids, cements and shales, geopolymers, rare-earth element phosphates, clathrates, , and fullerenes. ,, Furthermore, it is possible to extract detailed information about the local environment of the 129 Xe atom by combining experimental studies with quantum-chemical calculations and molecular simulations. ,,,,,,,,− …”