Recent Advances in Solid-State NMR of Alkaline Earth Elements

Moudrakovski, Igor L.

doi:10.1016/b978-0-12-408098-0.00004-5

Cited by 38 publications

(45 citation statements)

References 278 publications

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“…In fact, there are many elements that give rise to the NMR signal from glasses, but are essentially useless without more understanding of the signal and its meaning. Advances in combined computational study and NMR experiments will continue to open up new possibilities for application in glass science and ultimately will lead to continued revision of the “current” practical categorization of elements presented in Figure 1 [115]. For example, use of 87 Sr (spin-9/2; 7.02%) NMR to study glasses, unreported during the first 50+ years of glass NMR, was recently described in a study of bioactive glasses [116].…”

Section: Current State Of Glass Nmrmentioning

confidence: 99%

NMR Spectroscopy in Glass Science: A Review of the Elements

Youngman

2018

Materials

152

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The study of inorganic glass structure is critically important for basic glass science and especially the commercial development of glasses for a variety of technological uses. One of the best means by which to achieve this understanding is through application of solid-state nuclear magnetic resonance (NMR) spectroscopy, which has a long and interesting history. This technique is element specific, but highly complex, and thus, one of the many inquiries made by non-NMR specialists working in glass science is what type of information and which elements can be studied by this method. This review presents a summary of the different elements that are amenable to the study of glasses by NMR spectroscopy and provides examples of the type of atomic level structural information that can be achieved. It serves to inform the non-specialist working in glass science and technology about some of the benefits and challenges involved in the study of inorganic glass structure using modern, readily-available NMR methods.

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Section: Current State Of Glass Nmrmentioning

confidence: 99%

NMR Spectroscopy in Glass Science: A Review of the Elements

Youngman

2018

Materials

152

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“…The 25 Mg isotropic chemical shifts are within the known range for MgO 6 , [17,18] and, as for the tetrahydrate, are within the sub-range associated with coordinated water. The calculated 25 Mg C Q values are again overestimated compared to experiment, and the difference between the two chemical shifts is also overestimated.…”

Section: Magnesium Acetate Monohydratementioning

confidence: 57%

“…Consideration of the overestimation observed by Cahill et al (C Q calc = 1.225C Q exp À0.13 (in MHz)) brings the calculated C Q values into much closer agreement with experimental ones. [17,18] However, the 25 Mg isotropic chemical shift for the MgO 7 site also falls within the MgO 6 range, indicating that caution must be taken when assigning coordination number of MgO x sites based solely on the chemical shift. [17,18] However, the 25 Mg isotropic chemical shift for the MgO 7 site also falls within the MgO 6 range, indicating that caution must be taken when assigning coordination number of MgO x sites based solely on the chemical shift.…”

Section: Discussionmentioning

confidence: 99%

“…Calculations indicated that the second site although still an MgO 6 had a much larger quadrupolar interaction (~5 times greater) and needed a variable offset cumulative spectroscopy (VOCS) approach to detect it as a much broader underlying second resonance. [17,18] Hence there looks to be significant promise in developing 25 Mg solid-state NMR as a probe of local structure, such that extending the combination of experimental and computational data from well-defined local magnesium environments will further increase the confidence and utility of this approach. Simulations showed that the 25 Mg NMR parameters are able to distinguish between the different vacancy arrangements on the magnesium sites.…”

Section: Introductionmentioning

confidence: 99%

“…[16] Summaries of 25 Mg solid-state NMR data in the literature have been presented in two reviews. [17,18] Hence there looks to be significant promise in developing 25 Mg solid-state NMR as a probe of local structure, such that extending the combination of experimental and computational data from well-defined local magnesium environments will further increase the confidence and utility of this approach.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A Combined ²⁵Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH₃COO)₂ ⋅ nH₂O (n=0, 1, 4)

et al. 2018

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Multinuclear ( H, C, Mg) solid-state NMR data is reported for a series of magnesium acetate phases Mg(CH COO) ⋅ nH O (n=0 (two polymorphs), 1, 4). The central focus here is Mg as this set of compounds provides an expanded range of local magnesium coordinations compared to what has previously been reported in the literature using NMR. These four compounds provide 10 distinct magnesium sites with varying NMR interaction parameters. One of the anhydrous crystal structures (α) has an MgO site which is reported, to the best of our knowledge, for the first time. For those phases with a single crystal structure, a combination of magic angle spinning (MAS) NMR at high magnetic field (20 T) and first principles density functional theory (DFT) calculations demonstrates the value of including Mg in NMR crystallography approaches. For the second anhydrate phase (β), where no single crystal structure exists, the multinuclear NMR data clearly show the multiplicity of sites for the different elements, with Mg satellite transition (ST) MAS NMR revealing four inequivalent magnesium environments, which is new information constraining future refinement of the structure. This study highlights the sensitivity of Mg NMR to the local environment, an observation important for several sub-disciplines of chemistry where the structural chemistry of magnesium is likely to be crucial.

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Metal‐Organic Frameworks: NMR Studies of Quadrupolar Nuclei

Huang

Gul‐E‐Noor

et al. 2014

Encyclopedia of Inorganic and Bioinorganic Chemistry

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Metal‐organic frameworks (MOFs) are a novel type of porous materials with many current and potential applications. Solid‐state NMR (SSNMR) spectroscopy is an excellent technique for MOF characterization. It can provide nuclide‐specific information on structure and dynamics, which is complementary to that obtained from X‐ray diffraction. The NMR‐active isotopes of vast majority of metal centers including 27 Al, 71 Ga, 45 Sc, 67 Zn, 25 Mg, and 115 In as well as some framework elements such as 17 O are quadrupolar nuclei. Compared to spin ‐1/2 nuclei such as 13 C, SSNMR spectroscopy of quadrupolar nuclei has traditionally considered very challenging because of the quadrupolar interaction that makes spectral acquisition and interpretation difficult. This is particularly true for those so‐called unreceptive quadrupolar nuclei (i.e., the nuclei with low gyromagnetic ratios, low natural abundances, and large quadrupole moments). However, in recent years, significant progresses have been made in developing SSNMR spectroscopy of quadrupolar nuclei. This chapter begins with a brief introduction of NMR spectroscopy of quadrupolar nuclei; followed by discussion of several very recent examples to illustrate that SSNMR spectroscopy of quadrupolar nuclei can be used as an effective tool to characterize the nuclear environments in MOF‐based materials. It is hoped that this chapter will encourage more researchers to use SSNMR spectroscopy for investigation of MOF properties by interrogating quadrupolar nuclei.

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Recent Advances in Solid-State NMR of Alkaline Earth Elements

Cited by 38 publications

References 278 publications

NMR Spectroscopy in Glass Science: A Review of the Elements

NMR Spectroscopy in Glass Science: A Review of the Elements

A Combined ²⁵Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH₃COO)₂ ⋅ nH₂O (n=0, 1, 4)

Metal‐Organic Frameworks: NMR Studies of Quadrupolar Nuclei

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Recent Advances in Solid-State NMR of Alkaline Earth Elements

Cited by 38 publications

References 278 publications

NMR Spectroscopy in Glass Science: A Review of the Elements

NMR Spectroscopy in Glass Science: A Review of the Elements

A Combined 25Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH3COO)2 ⋅ nH2O (n=0, 1, 4)

Metal‐Organic Frameworks: NMR Studies of Quadrupolar Nuclei

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A Combined ²⁵Mg Solid‐State NMR and Ab Initio DFT Approach to Probe the Local Structural Differences in Magnesium Acetate Phases Mg(CH₃COO)₂ ⋅ nH₂O (n=0, 1, 4)