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

Abstract

Advances in hyperpolarisation and indirect detection have enabled the development of xenon nuclear magnetic resonance (NMR) biosensors (XBSs) for molecule-selective sensing in down to picomolar concentration. Cryptophanes (Crs) are popular...

Water Molecules Confined in Cryptophane Nanocages: Structures and Dynamics Driven by Hydrogen Bonding and Water Chains

“…Molecular geometries for the 0AC and 6AC cages were adopted from our earlier work. , For the 3AC cage, the existing structures were edited by using the Avogadro program . The cages were solvated in spherical droplets of 500 or 1000 water molecules using Packmol .…”

“…Although polarizability in the force field increases the computational demands, it has been deemed crucial for realistic hydrogen-bonding properties of water . GFN-FF has also found success in our earlier studies of Xe-cryptophane systems in aqueous media. , For these reasons, the GFN-FF method was chosen for the present study.…”

“…64 GFN-FF has also found success in our earlier studies of Xe-cryptophane systems in aqueous media. 22,58 For these reasons, the GFN-FF method was chosen for the present study.…”

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. ,,,,,,,,− …”

“… 15 , 45 , 46 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. 10 , 23 , 25 , 26 , 34 , 35 , 39 , 43 , 45 − 50 …”