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https://www.readbyqxmd.com/read/27782387/proton-probability-distribution-in-the-o%C3%A2-%C3%A2-%C3%A2-h%C3%A2-%C3%A2-%C3%A2-o-low-barrier-hydrogen-bond-a-combined-solid-state-nmr-and-quantum-chemical-computational-study-of-dibenzoylmethane-and-curcumin
#1
Xianqi Kong, Andreas Brinkmann, Victor Terskikh, Roderick E Wasylishen, Guy M Bernard, Zhuang Duan, Qichao Wu, Gang Wu
We report a combined solid-state (1H, 2H, 13C, 17O) NMR and plane-wave DFT computational study of the O⋅⋅⋅H⋅⋅⋅O low-barrier hydrogen bonds (LBHBs) in two 1,3-diketone compounds: dibenzoylmethane (1) and curcumin (2). In the solid state, both 1 and 2 exist in the cis-keto-enol tautomeric form, each exhibiting an intramolecular LBHB with a short O⋅⋅⋅O distance (2.435 Å in 1 and 2.455 Å in 2). While numerous experimental (structural and spectroscopic) and computational studies have been reported for the enol isomers of 1,3-diketones, a unified picture about the proton location within a LBHB is still lacking...
October 26, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/27731644/solid-state-17-o-nmr-of-unstable-acyl-enzyme-intermediates-a-direct-probe-of-hydrogen-bonding-interactions-in-the-oxyanion-hole-of-serine-proteases
#2
Aaron W Tang, Xianqi Kong, Victor Terskikh, Gang Wu
We report preparation, trapping, and solid-state 17O NMR characterization of three unstable acyl-enzyme intermediates (≈ 26 kDa): p-N,N-dimethylamino-[17O]benzoyl-chymotrypsin, trans-o-methoxy-[17O]cinnamoyl-chymotrypsin, and trans-p-methoxy-[17O]cinnamoyl-chymotrypsin. We show that both the 17O chemical shifts and nuclear quadrupolar parameters obtained for these acyl-enzyme intermediates in the solid state are correlated with their deacylation rate constants measured in aqueous solution. With the aid of quantum mechanical calculations, the experimental 17O NMR parameters were interpreted as to reflect the hydrogen bonding interactions between the carbonyl (C=17O) functional group of the acyl moiety and the two NH groups from the protein backbone (Ser195 and Gly193) in the oxyanion hole, a general feature of all serine proteases...
October 12, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/27723980/structure-and-chemical-durability-of-lead-crystal-glass
#3
Frédéric Angeli, Patrick Jollivet, Thibault Charpentier, Maxime Fournier, Stéphane Gin
Silicate glasses containing lead, also called lead crystal glasses, are commonly used as food product containers, in particular for alcoholic beverages. Lead's health hazards require major attention, which can first be investigated through the understanding of Pb release mechanisms in solution. The behavior of a commercial crystal glass containing 10.6 mol% of PbO (28.3 wt%) was studied in a reference solution of 4 % acetic acid at 22, 40 and 70 °C at early and advanced stages of reaction. High-resolution solid-state 17O and 29Si NMR was used to probe the local structure of the pristine and, for the first time, of the altered lead crystal glass...
October 10, 2016: Environmental Science & Technology
https://www.readbyqxmd.com/read/27712065/quantum-dynamics-of-the-17-o-32-o2-collision-process
#4
Gregoire Guillon, Pascal Honvault
We report full quantum integral and differential cross sections and rate constants for the 17O + 32O2 collision, possibly reactive, process. This constitutes the first quantum scattering study of the 17O16O16O system. We emphasize the comparison with the 18O + 32O2 collision in close connection to the mass independent fractionation (thereafter refered to as MIF) puzzle for ozone in atmospheric chemistry. We find similar general trends in the cross sections and rate constants for both rare isotopes, but we note some singular behaviors peculiar to the use of 17O isotope, particularly at the lowest collision energies...
October 7, 2016: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/27690222/identification-of-anthropogenic-co2-using-triple-oxygen-and-clumped-isotopes
#5
Amzad Hussain Laskar, Sasadhar Mahata, Mao-Chang Liang
Quantification of contribution from various sources of CO2 is important for understanding the atmospheric CO2 budget. Considering the number and diversity of sources and sinks, the widely used proxies such as concentration and conventional isotopic compositions (δ13C and δ18O) are not always sufficient to fully constrain the CO2 budget. Additional constraints may help in understanding the mechanisms of CO2 production and consumption. Anomaly in triple oxygen isotopes or 17O excess (denoted by Δ17O) and molecules containing two rare isotopes, called clumped isotopes, are two recently developed tracers with potentials to independently constrain some important processes that regulate CO2 in the atmosphere...
September 30, 2016: Environmental Science & Technology
https://www.readbyqxmd.com/read/27616442/effect-of-condensed-tannin-profile-on-wheat-flour-dough-rheology
#6
Audrey L Girard, M Elena Castell-Perez, Scott R Bean, Sherry L Adrianos, Joseph M Awika
Proanthocyanidins (PA) cross-link proteins and could expand wheat gluten functionality; however, how the PA MW or gluten profile affect these interactions is unknown. Effect of PA MW profile (sorghum versus grape seed PA) on dough rheology of high versus low insoluble polymeric protein (IPP) wheat flour was evaluated using mixograph, large (TA.XT2i) and small (HAAKE Rheostress 6000) deformation rheometry. Sorghum PA (93% polymeric) more effectively (p < 0.05) strengthened both glutens than grape seed PA (45% polymeric), without reducing gluten extensibility...
October 5, 2016: Journal of Agricultural and Food Chemistry
https://www.readbyqxmd.com/read/27538437/probing-oxide-ion-mobility-in-the-mixed-ionic-electronic-conductor-la2nio4-%C3%AE-by-solid-state-17-o-mas-nmr-spectroscopy
#7
David M Halat, Rıza Dervişoğlu, Gunwoo Kim, Matthew T Dunstan, Frédéric Blanc, Derek S Middlemiss, Clare P Grey
While solid-state NMR spectroscopic techniques have helped clarify the local structure and dynamics of ionic conductors, similar studies of mixed ionic-electronic conductors (MIECs) have been hampered by the paramagnetic behavior of these systems. Here we report high-resolution (17)O (I = 5/2) solid-state NMR spectra of the mixed-conducting solid oxide fuel cell (SOFC) cathode material La2NiO4+δ, a paramagnetic transition-metal oxide. Three distinct oxygen environments (equatorial, axial, and interstitial) can be assigned on the basis of hyperfine (Fermi contact) shifts and quadrupolar nutation behavior, aided by results from periodic DFT calculations...
September 14, 2016: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27525537/observation-of-the-second-order-quadrupolar-interaction-as-a-dominating-nmr-relaxation-mechanism-in-liquids-the-ultraslow-regime-of-motion
#8
Jiahui Shen, Victor Terskikh, Gang Wu
We report variable-temperature (VT) (17)O NMR spectra of [5-(17)O]-d-glucose in an aqueous solution and in glycerol at 14.1 and 21.1 T. The VT (17)O NMR data cover a wide range of motion for which the molecular rotational correlation time (τc) of glucose changes more than 5 orders of magnitude. The observed line width of the (17)O NMR signal for [5-(17)O]-d-glucose displays a maximum at ω0τc ≈ 1 and a minimum at ω0τc ≈ 150, where ω0 is the angular Larmor frequency of (17)O. Under the ultraslow motion condition (i...
September 1, 2016: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/27525444/water-soluble-pentagonal-prismatic-titanium-oxo-clusters
#9
Guanyun Zhang, Caiyun Liu, De-Liang Long, Leroy Cronin, Chen-Ho Tung, Yifeng Wang
By using solubility control to crystallize the prenucleation clusters of hydrosol, a family of titanium-oxo clusters possessing the {Ti18O27} core in which the 18 Ti(IV)-ions are uniquely connected with μ-oxo ligands into a triple-decked pentagonal prism was obtained. The cluster cores are wrapped by external sulfate and aqua ligands, showing good solubilities and stabilities in a variety of solvents including acetonitrile and water and allowing their solution chemistry being studied by means of electrospray ionization mass spectroscopy, (17)O NMR, and vibrational spectroscopy...
September 7, 2016: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27454747/-17-o-nmr-investigation-of-water-structure-and-dynamics
#10
Eric G Keeler, Vladimir K Michaelis, Robert G Griffin
The structure and dynamics of the bound water in barium chlorate monohydrate were studied with (17)O nuclear magnetic resonance (NMR) spectroscopy in samples that are stationary and spinning at the magic-angle in magnetic fields ranging from 14.1 to 21.1 T. (17)O NMR parameters of the water were determined, and the effects of torsional oscillations of the water molecule on the (17)O quadrupolar coupling constant (CQ) were delineated with variable temperature MAS NMR. With decreasing temperature and reduction of the librational motion, we observe an increase in the experimentally measured CQ explaining the discrepancy between experiments and predictions from density functional theory...
August 18, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/27443474/modified-limb-lead-ecg-system-effects-on-electrocardiographic-wave-amplitudes-and-frontal-plane-axis-in-sinus-rhythm-subjects
#11
Sivaraman Jayaraman, Venkatesan Sangareddi, R Periyasamy, Justin Joseph, Ravi Marimuthu Shanmugam
OBJECTIVE: Modified Limb Lead (MLL) ECG system may be used during rest or exercise ECG, or atrial activity enhancement. Because of modification in the limb electrode placement, changes are likely to happen in ECG wave amplitudes and frontal plane axis, which may alter the clinical limits of normality and ECG diagnostic criteria. The present study investigated the effects of the modified limb electrode position on the electrocardiographic waveforms, ST segment amplitudes (STa) and frontal plane axis...
June 29, 2016: Anatolian Journal of Cardiology
https://www.readbyqxmd.com/read/27315634/paramagnetic-phospholipid-based-micelles-targeting-vcam-1-receptors-for-mri-visualization-of-inflammation
#12
Amerigo Pagoto, Rachele Stefania, Francesca Garello, Francesca Arena, Giuseppe Digilio, Silvio Aime, Enzo Terreno
Inflammation is signaled by the overexpression of epitopes on the vascular endothelium that primarily aim at recruiting immune cells into the inflamed area. The intravascular localization of these biomarkers makes them suitable targets for the MRI visualization of inflammation. Phospholipid-based nanosystems appear excellent candidates in virtue of their good biocompatibility, ability to deliver a high number of imaging units at the target site, and for the easy functionalization with targeting vectors. In this work, phospholipid-based micelles (hydrodynamic diameter of 20 nm) loaded with the amphiphilic Gd(III)-complex Gd-DOTAMA(C18)2 were vectorized with a small peptide able to specifically bind VCAM-1 receptors...
August 17, 2016: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/27249316/oxygen-isotope-evidence-for-mn-ii-catalyzed-recrystallization-of-manganite-%C3%AE-mnooh
#13
Andrew J Frierdich, Michael J Spicuzza, Michelle M Scherer
Manganese is biogeochemically cycled between aqueous Mn(II) and Mn(IV) oxides. Aqueous Mn(II) often coexists with Mn(IV) oxides, and redox reactions between the two (e.g., comproportionation) are well known to result in the formation of Mn(III) minerals. It is unknown, however, whether aqueous Mn(II) exchanges with structural Mn(III) in manganese oxides in the absence of any mineral transformation (similar to what has been reported for aqueous Fe(II) and some Fe(III) minerals). To probe whether atoms exchange between a Mn(III) oxide and water, we use a (17)O tracer to measure oxygen isotope exchange between structural oxygen in manganite (γ-MnOOH) and water...
June 21, 2016: Environmental Science & Technology
https://www.readbyqxmd.com/read/27157069/fractionation-of-oxygen-isotopes-by-thermal-ionization-mass-spectrometry-inferred-from-simultaneous-measurement-of-17-o-16-o-and-18-o-16-o-ratios-and-implications-for-the-182-hf-182-w-systematics
#14
Anne Trinquier
Accurate (182)Hf-(182)W chronology of early planetary differentiation relies on highly precise and accurate tungsten isotope measurements. WO3(-) analysis by negative thermal ionization mass spectrometry requires W(17)O(16)O2(-), W(17)O2(16)O(-), W(18)O(16)O2(-), W(17)O3(-), W(17)O(18)O(16)O(-), and W(18)O2(16)O(-) isotopologue interference corrections on W(16)O3(-) species ( Harper et al. Geochim. Cosmochim. Acta 1996 , 60 , 1131 ; Quitté et al. Geostandard. Newslett. 2002 , 26 , 149 ; Trinquier et al. Anal...
June 7, 2016: Analytical Chemistry
https://www.readbyqxmd.com/read/27087202/solution-structures-of-highly-active-molecular-ir-water-oxidation-catalysts-from-density-functional-theory-combined-with-high-energy-x-ray-scattering-and-exafs-spectroscopy
#15
Ke R Yang, Adam J Matula, Gihan Kwon, Jiyun Hong, Stafford W Sheehan, Julianne M Thomsen, Gary W Brudvig, Robert H Crabtree, David M Tiede, Lin X Chen, Victor S Batista
The solution structures of highly active Ir water-oxidation catalysts are elucidated by combining density functional theory, high-energy X-ray scattering (HEXS), and extended X-ray absorption fine structure (EXAFS) spectroscopy. We find that the catalysts are Ir dimers with mono-μ-O cores and terminal anionic ligands, generated in situ through partial oxidation of a common catalyst precursor. The proposed structures are supported by (1)H and (17)O NMR, EPR, resonance Raman and UV-vis spectra, electrophoresis, etc...
May 4, 2016: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27010637/ab-initio-molecular-dynamics-simulations-and-gipaw-nmr-calculations-of-a-lithium-borate-glass-melt
#16
Takahiro Ohkubo, Eiji Tsuchida, Takafumi Takahashi, Yasuhiko Iwadate
The atomic structure of a molten 0.3Li2O-0.7B2O3 glass at 1250 K was investigated using ab initio molecular dynamics (AIMD) simulations. The gauge including projector augmented wave (GIPAW) method was then employed for computing the chemical shift and quadrupolar coupling constant of (11)B, (17)O, and (7)Li from 764 AIMD derived structures. The chemical shift and quadrupolar coupling constant distributions were directly estimated from the dynamical structure of the molten glass. (11)B NMR parameters of well-known structural units such as the three-coordinated ring, nonring, and four-coordinated tetrahedron were found to be in good agreement with the experimental results...
April 14, 2016: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/26983928/amyloid-hydrogen-bonding-polymorphism-evaluated-by-15-n-17-o-reapdor-solid-state-nmr-and-ultra-high-resolution-fourier-transform-ion-cyclotron-resonance-mass-spectrometry
#17
Juan Wei, Oleg N Antzutkin, Andrei V Filippov, Dinu Iuga, Pui Yiu Lam, Mark P Barrow, Ray Dupree, Steven P Brown, Peter B O'Connor
A combined approach, using Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) and solid-state NMR (Nuclear Magnetic Resonance), shows a high degree of polymorphism exhibited by Aβ species in forming hydrogen-bonded networks. Two Alzheimer's Aβ peptides, Ac-Aβ(16-22)-NH2 and Aβ(11-25), selectively labeled with (17)O and (15)N at specific amino acid residues were investigated. The total amount of peptides labeled with (17)O as measured by FTICR-MS enabled the interpretation of dephasing observed in (15)N{(17)O}REAPDOR solid-state NMR experiments...
April 12, 2016: Biochemistry
https://www.readbyqxmd.com/read/26900655/discovery-of-novel-heteroarylmethylcarbamodithioates-as-potent-anticancer-agents-synthesis-structure-activity-relationship-analysis-and-biological-evaluation
#18
Ying-Bo Li, Xu Yan, Ri-Dong Li, Peng Liu, Shao-Qian Sun, Xin Wang, Jing-Rong Cui, De-Min Zhou, Ze-Mei Ge, Run-Tao Li
A series of new analogs based on the structure of lead compound 10 were designed, synthesized and evaluated for their in vitro anti-cancer activities against four selected human cancer cell lines (HL-60, Bel-7402, SK-BR-3 and MDA-MB-468). Several synthesized compounds exhibited improved anti-cancer activities comparing with lead compound 10. Among them, 1,3,4-oxadiazole analogs 17o showed highest bioactivity with IC50 values of 1.23, 0.58 and 4.29 μM against Bel-7402, SK-BR-3 and MDA-MB-468 cells, respectively...
April 13, 2016: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/26734828/characterization-of-phosphate-species-on-hydrated-anatase-tio2-surfaces
#19
Frederik Tielens, Christel Gervais, Geraldine Deroy, Maguy Jaber, Lorenzo Stievano, Cristina Coelho Diogo, Jean-François Lambert
The adsorption/interaction of KH2PO4 with solvated (100) and (101) TiO2 anatase surfaces is investigated using periodic DFT calculations in combination with GIPAW NMR calculations and experimental IR and solid state (17)O, and (31)P NMR spectroscopies. A complete and realistic model has been used to simulate the solvent by individual water molecules. The most stable adsorption configurations are characterized theoretically at the atomic scale, and experimentally supported by NMR and IR spectroscopies. It is shown that H2PO4(-) chemisorbs on the (100) and (101) anatase surfaces, preferentially via a bidentate geometry...
February 2, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/26583429/polarity-and-nonpolarity-of-ionic-liquids-viewed-from-the-rotational-dynamics-of-carbon-monoxide
#20
Y Yasaka, Y Kimura
The rotational dynamics of carbon monoxide (CO) in a molten salt, ionic liquids (ILs), and alkanes were investigated by (17)O NMR T1 measurements using labeled C(17)O. The molten salt and the studied ILs have the bis(trifluoromethanesulfonyl)imide anion ([NTf2](-)) in common. In hexane near room temperature, the rotational relaxation times are close to the values predicted from the slip boundary condition in the Stokes-Einstein-Debye (SED) theory. However, in contradiction to the theoretical prediction, the rotational relaxation times decrease as the value of η/T increases, where η and T are the viscosity and absolute temperature, respectively...
December 17, 2015: Journal of Physical Chemistry. B
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