Exploring cavities in Type II porous liquids with xenon

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

“…10,53 We note that, in a recent paper, a multiple-site exchange model was proposed to explain the 129 Xe chemical shifts in a porous liquid including Noria-OEt hosts dissolved in 15crown-5 solvent. 54 However, this porous liquid is more complex than the PL studied in the present article, for example, due to the potential formation of Xe-crown ether complexes. The experimental observations, supported by the computational simulations described below, indicate that the two-site exchange model is a reasonably good approximation for the PL studied here.…”

“…We note that, in a recent paper, a multiple-site exchange model was proposed to explain the 129 Xe chemical shifts in a porous liquid including Noria-OEt hosts dissolved in 15-crown-5 solvent . However, this porous liquid is more complex than the PL studied in the present article, for example, due to the potential formation of Xe-crown ether complexes.…”

Computational NMR spectroscopy of 205Tl

“…14 In the case of heavy atoms, relativistic effects need to be accounted for, since they strongly influence the chemical shift mainly through spin-orbit coupling. 12,[15][16][17][18][19][20] Several heavy nuclei have been the subject of extensive theoretical works, including the closely related 199 Hg [21][22][23] and 207 Pb [24][25][26] (the previous and successive element in the periodic table, with respect to thallium) as well as other heavy nuclei such as 125 Te, 27-29 119 Sn, 30,31 113 Cd, 32 129 Xe, [33][34][35][36][37] just to mention a few. In contrast, computational studies of thallium NMR are quite scarce.…”

R3-Noria-methanesulfonate: A Molecular Cage with Superior Hyperpolarized Xenon-129 MRI Contrast

“…Although the central cavity has a diameter of ∼5−7 Å, which is about 25−40% larger compared to CB [6], Noria has a high affinity for binding Xe in the solid state. 31 Unfortunately, Noria and its recently discovered isomer R3, 32 which is easier to synthesize and purify, are not water-soluble and are sparingly soluble in all common organic solvents except DMSO. Herein, we demonstrated that novel watersoluble resorcinarene trimer (R3) methanesulfonate (R3-Noria-MeSO 3 H), 33 Noria, produces a superior HyperCEST effect in aqueous solutions.…”

“…This macrocycle has six small peripheral cavities and one large hydrophobic cavity at the center. Although the central cavity has a diameter of ∼5–7 Å, which is about 25–40% larger compared to CB[6], Noria has a high affinity for binding Xe in the solid state . Unfortunately, Noria and its recently discovered isomer R3, which is easier to synthesize and purify, are not water-soluble and are sparingly soluble in all common organic solvents except DMSO.…”