Measurement of the <sup>129</sup>Xe NMR Chemical Shift of Supercritical Xenon

Baumer, Daniela; Fink, A.; Brunner, Eike

doi:10.1524/zpch.217.3.289.20465

Cited by 18 publications

(17 citation statements)

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“…The gas signal can be used for internal referencing of the spectra. A chemical shift of δ =0.12 ppm is expected7, 21 at a xenon partial pressure of 0.03 MPa. The influence of helium in the gas mixture is negligible8 (this is shown in Figure 2; in contrast to the measurement with LP 129 Xe, the other data points were measured without helium).…”

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confidence: 97%

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

et al. 2006

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Go with the flow: In many applications of NMR spectroscopy in chemistry, proper sample preparation is absolutely critical for success, in particular in biochemical and biomedical areas. For the NMR spectroscopy of laser‐polarized 129Xe, an efficient and robust method for continuous flow of the gas to a NMR tube was developed. Applications to H2O, DMSO, phospholipid bicelles, and 2D exchange NMR spectroscopy are demonstrated.

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confidence: 97%

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

et al. 2006

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“…Samples were pressurized using a home-made high pressure apparatus 30,31 equipped with a sapphire tube (Saphikon, USA) similar to the one used by Baumer et al 32 Samples were filled with natural abundance xenon gas (Xenon 4.0 > 99.99%, Linde Gas AG, Germany). After all 129 Xe NMR measurements, the samples were tested for tightness (i.e., constant gas content) to avoid erroneous chemical shift changes because of variations of the xenon pressure.…”

Section: High-pressure Equipmentmentioning

confidence: 99%

The interaction of ammonia and xenon with the imidazole glycerol phosphate synthase from Thermotoga maritima as detected by NMR spectroscopy

et al. 2010

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The imidazole glycerol phosphate (ImGP) synthase from the hyperthermophilic bacterium Thermotoga maritima is a 1:1 complex of the glutaminase subunit HisH and the cyclase subunit HisF. It has been proposed that ammonia generated by HisH is transported through a channel to the active site of HisF, which generates intermediates of histidine (ImGP) and de novo biosynthesis of 5-aminoimidazole-4-carboxamideribotide. Solution NMR spectroscopy of ammonium chloride-titrated samples was used to study the interaction of NH 3 with amino acids inside this channel. Although numerous residues showed 15 N chemical shift changes, most of these changes were caused by nonspecific ionic strength effects. However, several interactions appeared to be specific. Remarkably, the amino acid residue Thr 78-which is located in the central channel-shows a large chemical shift change upon titration with ammonium chloride. This result and the reduced catalytic activity of the Thr78Met mutant indicate a special role of this residue in ammonia channeling. To detect and further characterize internal cavities in HisF, which might for example contribute to ammonia channeling, the interaction of HisF with the noble gas xenon was analyzed by solution NMR spectroscopy using 1 H-15 N HSQC experiments. The results indicate that HisF contains three distinct internal cavities, which could be identified by xenon-induced chemical shift changes of the neighboring amino acid residues. Two of these cavities are located at the active site at opposite ends of the substrate N 0 -[(5 0 -phosphoribulosyl)formimino]-5-aminoimidazole-4-carboxamideribonucleotide (PRFAR) binding groove. The third cavity is located in the interior of the central b-barrel of HisF and overlaps with the putative ammonia transport channel.

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“…They have therefore found many applications as solvent for organic reactions, separations processes, and hazardous waste destruction [2]. On the other hand, Xenon is lipophilic and soluble in many substances [3]. With its highly sensitive NMR chemical shift Xenon serves as a probe used to characterize solids [4], proteins and biomembranes [5,6], blood [7], nanosystems [8], polymers, clathrates, mixtures [9], and even to detect radiations of interest in astrophysics [10].…”

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confidence: 99%

“…Experimental[3] and calculated chemical shifts for Xe as a function of the density ρ. The dashed line refer to the low density extrapolation of the experimental chemical shift.…”

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Theoretical study of the NMR chemical shift of Xe in supercritical condition

et al. 2018

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In this work we investigate the level of theory necessary for reproducing the non-linear variation of the Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we study how theXe chemical shift depends under supercritical conditions on electron correlation, relativistic and many-body effects. The latter are included using a sequential-QM/MM methodology, in which a classical MD simulation is performed first and the chemical shift is then obtained as an average of quantum calculations of 250 MD snapshots conformations carried out for Xe clusters (n = 2 - 8 depending on the density). The analysis of the relativistic effects is made at the level of 4-component Hartree-Fock calculations (4c-HF) and electron correlation effects are considered using second order Møller-Plesset perturbation theory (MP2). To simplify the calculations of the relativistic and electron correlation effects we adopted an additive scheme, where the calculations on the Xe clusters are carried out at the non-relativistic Hartree-Fock (HF) level, while electron correlation and relativistic corrections are added for all the pairs of Xe atoms in the clusters. Using this approach we obtain very good agreement with the experimental data, showing that the chemical shift of Xe in supercritical conditions is very well described by cluster calculations at the HF level, with small contributions from relativistic and electron correlation effects.

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Measurement of the ¹²⁹Xe NMR Chemical Shift of Supercritical Xenon

Cited by 18 publications

References 20 publications

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

The interaction of ammonia and xenon with the imidazole glycerol phosphate synthase from Thermotoga maritima as detected by NMR spectroscopy

Theoretical study of the NMR chemical shift of Xe in supercritical condition

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Measurement of the 129Xe NMR Chemical Shift of Supercritical Xenon

Cited by 18 publications

References 20 publications

NMR Spectroscopy of Laser‐Polarized 129Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

NMR Spectroscopy of Laser‐Polarized 129Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

The interaction of ammonia and xenon with the imidazole glycerol phosphate synthase from Thermotoga maritima as detected by NMR spectroscopy

Theoretical study of the NMR chemical shift of Xe in supercritical condition

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Measurement of the ¹²⁹Xe NMR Chemical Shift of Supercritical Xenon

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules

NMR Spectroscopy of Laser‐Polarized ¹²⁹Xe Under Continuous Flow: A Method To Study Aqueous Solutions of Biomolecules