17o NMR

Castiglione, Francesca; Raos, Guido

doi:10.1016/bs.arnmr.2014.12.004

Cited by 13 publications

(6 citation statements)

References 187 publications

(246 reference statements)

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“…In general, NQR is based on the interaction between the nuclear quadrupole moment and the electric field gradient (EFG) exerted by the charge distribution surrounding the nucleus. Like in most cases, the EFG at the water 17 O is mainly of intramolecular origin, 37 i.e., it is determined by the charge distribution (neighboring nuclei and electron density) of the single water molecule itself. Hence, the overall rotation of the water molecule (and with it its EFG) determine the relaxation of the 17 O quadrupole.…”

Section: Introductionmentioning

confidence: 99%

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Braun

Schmollngruber

Steinhauser

2016

Phys. Chem. Chem. Phys.

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Based on Molecular Dynamics simulations of two different systems, the protein ubiquitin dissolved in water and an AOT reverse micelle, we present a broad analysis of the single particle rotational dynamics of water. A comprehensive connection to NQR, which is a prominent experimental method in this field, is developed, based on a reformulation of its theoretical framework. Interpretation of experimental NQR results requires a model which usually assumes that the NQR experiences retardation only in the first hydration shell. Indeed, the present study shows that this first-shell model is correct. Moreover, previous experimental retardation factors are quantitatively reproduced. All of this is seemingly contradicted by results of other methods, e.g., dielectric spectroscopy, responsible for a long-standing debate in this field. Our detailed analysis shows that NQR omits important information contained in overall water dynamics, most notably, the retardation of the water dipole axis in the electric field exerted by a biological surface.

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Section: Introductionmentioning

confidence: 99%

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Braun

Schmollngruber

Steinhauser

2016

Phys. Chem. Chem. Phys.

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“…Continuing our recent survey of computational and experimental nuclear magnetic resonance (NMR) of magnetic isotopes of chemical elements across first three periods, namely, hydrogen, 1–3 tritium, 4 helium, 5 lithium, 6 boron, 7 carbon, 8–13 nitrogen, 14 fluorine, 15 silicon, 16 and phosphorus, 17,18 and sulfur 19 together with heavier p ‐elements, selenium, 20–22 tungsten, 23 tellurium, 20,21,23 thallium, 23 and lead 23 and d ‐elements silver, 23 cadmium, 23 platinum, 23 and mercury, 23,24 in the present review we turn to the missing oxygen covering the interim of 2015 till present. Earlier and much earlier papers are well discussed in two fundamental reviews by Gerothanassis 25,26 published in 2010 and in a thorough compilation by Castiglione et al 27 that appeared 5 years later. Consequently, papers published prior to 2015 require no further review and are not discussed in the present review.…”

Section: Introductionmentioning

confidence: 91%

“…Covered herewith are the results appearing in press beginning with 2015. For the earlier papers, see the previously published comprehensive reviews 25–27 …”

Section: Recent Advancesmentioning

confidence: 99%

¹⁷O nuclear magnetic resonance: Recent advances and applications

Krivdin

2023

Magnetic Reson in Chemistry

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The present review is focused on the most recent achievements in the application of liquid phase 17O nuclear magnetic resonance (NMR) to inorganic, organic, and biochemical molecules focusing on their structure, conformations, and (bio)chemical behavior. The review is composed of four basic parts, namely, (1) simple molecules; (2) water and hydrogen bonding; (3) metal oxides, clusters, and complexes; and (4) biological molecules. Experimental 17O NMR chemical shifts are thoroughly tabulated. They span a range of as much as almost 650 ppm (from −35.6 to +610.0 ppm) for inorganic and organic molecules, whereas this range is much wider for biological species being of about 1350 ppm (from −12 to +1332 ppm), and in the case of hemoproteins and heme‐model compounds, isotropic chemical shifts of up to 2500 ppm were observed. The general prospects and caveats in the modern development of the liquid phase 17O NMR in chemistry and biochemistry are critically discussed and briefly outlined in view of their future applications.

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“…Here, we applied different combinations of 17 O- and 18 O-labeled reagents to elucidate the source of oxo-functional groups in GO by thermogravimetric analysis coupled with mass spectrometry (TGA-MS) and 17 O solid-state nuclear magnetic resonance spectroscopy (ssNMR) . We observed that intercalated sulfuric acid is not only essential as an intercalant and dehydration agent but also an important source of oxygen.…”

Section: Introductionmentioning

confidence: 99%

Origin of Oxygen in Graphene Oxide Revealed by ¹⁷O and ¹⁸O Isotopic Labeling

Halbig,

Mukherjee,

Eigler

et al. 2024

J. Am. Chem. Soc.

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Wet-chemical oxidation of graphite in a mixture of sulfuric acid with a strong oxidizer, such as potassium permanganate, leads to the formation of graphene oxide with hydroxyl and epoxide groups as the major functional groups. Nevertheless, the reaction mechanism remains unclear and the source of oxygen is a subject of debate. It could theoretically originate from the oxidizer, water, or sulfuric acid. In this study, we employed 18O and 17O labeled reagents to experimentally elucidate the reaction mechanism and, thus, determine the origin of oxo-functional groups. Our findings reveal the multifaceted roles of sulfuric acid, acting as a dispersion medium, a dehydrating agent for potassium permanganate, and an intercalant. Additionally, it significantly acts as a source of oxygen next to manganese oxides. Through 17O solid-state magic-angle spinning (MAS) NMR experiments, we exclude water as a direct reaction partner during oxygenation. With labeling experiments, we conclude on mechanistic insights, which may be exploited for the synthesis of novel graphene derivatives.

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17o NMR

Cited by 13 publications

References 187 publications

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

¹⁷O nuclear magnetic resonance: Recent advances and applications

Origin of Oxygen in Graphene Oxide Revealed by ¹⁷O and ¹⁸O Isotopic Labeling

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17o NMR

Cited by 13 publications

References 187 publications

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

Rotational dynamics of water molecules near biological surfaces with implications for nuclear quadrupole relaxation

17O nuclear magnetic resonance: Recent advances and applications

Origin of Oxygen in Graphene Oxide Revealed by 17O and 18O Isotopic Labeling

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Product

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¹⁷O nuclear magnetic resonance: Recent advances and applications

Origin of Oxygen in Graphene Oxide Revealed by ¹⁷O and ¹⁸O Isotopic Labeling