Phase-modulated LA-REDOR: A robust, accurate and efficient solid-state NMR technique for distance measurements between a spin-1/2 and a quadrupole spin

Nimerovsky, Evgeny; Gupta, Rupal; Yehl, Jenna; Li, Mingyue; Polenova, Tatyana; Goldbourt, Amir

doi:10.1016/j.jmr.2014.03.003

Cited by 52 publications

(48 citation statements)

References 25 publications

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“…19 F- 27 Al double-resonance MAS NMR experiments using aP M-RESPDOR scheme [46] (Figure 3c)w ere performed to explore differences in the 19 F- 27 Al spin-spin and/or residual dipolar couplings,a nd thus the F-Al connectivities of the different fluorine sites.I nt he difference spectrum, the 19 F resonances at % 5ppm and À90 ppm disappeared, confirming that the corresponding Fa toms are not connected to Al atoms,w hile the 19 Fresonance at %À143 ppm was observed with ar elative dephased intensity of 52 %. Considering that asubset of 27 Al transitions might not be saturated by the 27 Al irradiation [46] and that longer dephasing time could be required, this suggests that most of the corresponding F atoms are connected to Al. This supports the tentative assignment of these resonance to Ti IV 2 Al-F,T i III Al&-F and Ti IV Al&-F species,without excluding apossible contribution of Ti IV 2 Ti IIÀ -F,T i III 2 &-F species to this peak.…”

Section: Angewandte Chemiementioning

confidence: 99%

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

et al. 2020

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Aluminium batteries constitute as afe and sustainable high-energy-density electrochemical energy-storage solution. Viable Al-ion batteries require suitable electrode materials that can readily intercalate high-charge Al 3+ ions.H ere,w e investigate the Al 3+ intercalation chemistry of anatase TiO 2 and howc hemical modifications influence the accommodation of Al 3+ ions.W eu se fluoride-and hydroxide-doping to generate high concentrations of titanium vacancies.T he coexistence of these hetero-anions and titanium vacancies leads to acomplex insertion mechanism, attributed to three distinct types of host sites:n ative interstitial sites,s ingle vacancy sites,a nd paired vacancy sites.W edemonstrate that Al 3+ induces astrong local distortion within the modified TiO 2 structure,which affects the insertion properties of the neighbouring host sites.O verall, specific structural features induced by the intercalation of highly polarising Al 3+ ions should be considered when designing new electrode materials for polyvalent batteries.

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Section: Angewandte Chemiementioning

confidence: 99%

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

et al. 2020

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“…MQMAS spectra revealed three sites ( Figure S6) and a three-site-fit for the 1D experiment generated Cq values of approximately 0.85, 2.3 MHz and 0.95 MHz, respectively, where the third site has a low occupancy in comparison to the other two. In order to further characterize these sodium sites, we performed 7 Li{ 23 Na} and 31 P{ 23 Na} PM-RESPDOR [58,59] distance measurement experiments. A 7 Li{ 23 Na} PM-RESPDOR recoupling curve is shown in Figure 10.…”

Section: Residual Sodium In Li-atpmentioning

confidence: 99%

How does the mood stabilizer lithium bind ATP, the energy currency of the cell

Haimovich

Goldbourt

2019

Preprint

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Lithium is a leading drug for the treatment of bipolar disorder and affects many biochemical pathways via inhibition of phosphatases and kinases. Lithium can replace magnesium cations in enzymes and small molecules, among them ATP. Here we extract the binding environment of lithium in LiATP. Using a multi-nuclear solidstate NMR approach, we determine that lithium coordinates with the first (Pa) and second (Pb) phosphates of one ATP molecule, and with the second (Pb') phosphate of a second ATP molecule in the unit cell. The Li-P distance is 3 Å. The fourth coordination is probably to water. We suggest that the phosphate chains are non-linear and that Pg of one ATP molecule resides in between Pa' and Pg' of a second ATP molecule. Despite the use of excess lithium in the preparations, sodium ions still remain bound to the sample, at distances of 4.3-5.5 Å from Li, and coordinate Pg, Pg ' , and Pa.

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“…40 It was found that accurate distance measurements can also be performed on other vanadium centers with larger quadrupolar moments.…”

Section: Containing Systemsmentioning

confidence: 99%

⁵¹V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective

Gupta

Yehl

et al. 2015

Can. J. Chem.

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In recent years, 51 V magic angle spinning (MAS) NMR spectroscopy has been widely used to characterize vanadium centers in biology, biomimetic complexes and inorganic compounds of medicinal and industrial relevance. It has been demonstrated that 51 V NMR parameters are sensitive probes of the coordination geometry and chemical environment of the metal center, beyond the first coordination sphere. To establish the relationships between NMR parameters and structure of the vanadium centers, over the past decade a large series of coordination complexes have been analyzed by MAS NMR spectroscopy. It has been demonstrated that the interpretation of the NMR parameters requires the use of theoretical methods, such as density functional (DFT) theory, whereby the experimental NMR observables are linked to the electronic and structural properties of a molecule. DFT calculations have been successfully employed to not only predict NMR parameters, but to also yield valuable information regarding the structure and function of various vanadium compounds. In this report, we review the current state of the field, and present a survey of bioinorganic vanadium (V) complexes as well as vanadium-dependent haloperoxidases analyzed using 51 V MAS NMR spectroscopy and DFT calculations, to illustrate the rich information content available from such a combined approach.

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Phase-modulated LA-REDOR: A robust, accurate and efficient solid-state NMR technique for distance measurements between a spin-1/2 and a quadrupole spin

Cited by 52 publications

References 25 publications

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

How does the mood stabilizer lithium bind ATP, the energy currency of the cell

⁵¹V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective

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Phase-modulated LA-REDOR: A robust, accurate and efficient solid-state NMR technique for distance measurements between a spin-1/2 and a quadrupole spin

Cited by 52 publications

References 25 publications

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

Atomic Insights into Aluminium‐Ion Insertion in Defective Anatase for Batteries

How does the mood stabilizer lithium bind ATP, the energy currency of the cell

51V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective

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Product

Resources

About

⁵¹V magic angle spinning NMR spectroscopy and quantum chemical calculations in vanadium bio-inorganic systems: current perspective