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Advanced Magnetic Resonance Methods in Materials Chemistry Analysis
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Advanced Magnetic Resonance Methods in Materials Chemistry Analysis

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: 31 January 2025 | Viewed by 9159

Special Issue Editor

Prof. Dr. Igor Serša

E-Mail Website
Guest Editor
Jozef Stefan Institute, Ljubljana, Slovenia
Interests: magnetic resonance microscopy; current density imaging; thrombolysis; porous materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Magnetic resonance techniques such as nuclear magnetic resonance (NMR), magnetic resonance imaging (MRI) and electron spin resonance (ESR) play an important role in chemical analysis, as they are distinguished by their high specificity, good sensitivity and absence of adverse effects on sample. Although they originated several decades ago, they are still developing rapidly with method innovations and continuous hardware development, enabling a wide range of applications in various scientific fields, including materials science. State-of-the-art scientific articles on magnetic resonce analysis of various types of materials define the interdisciplinary nature of the research field and its potential applications. Often, these papers are published in specialized journals which turns out cumbersome for the treaders and makes it harder to grasp the subjective goals of the manuscript and related field overview. Therefore, such publications acquire only partial attention, and that too from the limited scientific community. For genuine readers, this Special Issue will present an attractive opportunity to sequentially and more easily obtain information concerning the recent advances of magentic resonance methods in materials chemistry analysis. For the authors, it will be an appropriate choice to publicize their results and classify themselves as active members of the scientific community. This Special Issue shall broadly contain original scientific contributions, focusing primarily on the theoretical and experimental areas of magnetic resonance applications in the analysis of materials chemistry, as indicated by the keywords. Review articles by experts in the field shall also be warmly appreciated.

Prof. Dr. Igor Serša
Guest Editor

Manuscript Submission Information

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Keywords

  • molecular dynamics and transport phenomena in polymers
  • hardening reactions in materials
  • magentic resonance in analysis of pharmaceutical products
  • chemistry of wood and its products
  • thermal and other types of processing of foods
  • electrochemistry and transport phenomena in batteries

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Published Papers (7 papers)

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Research

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18 pages, 3157 KiB  
Article
Gas-Phase Studies of NMR Shielding and Indirect Spin–Spin Coupling in 13C-Enriched Ethane and Ethylene
by Marcin Wilczek and Karol Jackowski
Molecules 2024, 29(18), 4460; https://doi.org/10.3390/molecules29184460 - 20 Sep 2024
Viewed by 391
Abstract
13C and 1H NMR spectra were observed as the function of density in 1,2-13C-enriched ethane and ethylene for the pure gaseous compounds and their binary mixtures with xenon and carbon dioxide gases as the solvents. All the chemical shifts [...] Read more.
13C and 1H NMR spectra were observed as the function of density in 1,2-13C-enriched ethane and ethylene for the pure gaseous compounds and their binary mixtures with xenon and carbon dioxide gases as the solvents. All the chemical shifts and indirect spin–spin couplings were linearly dependent on the solvent density. The appropriate NMR parameters (σ and nJ) in isolated 13C2H6 and 13C2H4 molecules and the coefficients responsible for the binary molecular interactions were determined and compared with previous similar measurements and selected calculated shielding data. The newly obtained 13C shielding values in the isolated ethane and ethylene molecules suggest visible secondary isotope effects due to the additional carbon-13 atom. All the investigated shielding parameters depend on intermolecular interactions, and the dependence of 13C shielding is much more marked. In contrast, the indirect spin–spin couplings in 13C2H6 and 13C2H4 molecules are almost independent of solvent molecules. Their nJ values determined in liquids over sixty years ago are generally consistent with the same nJ parameters in isolated 13C2H6 and 13C2H4 molecules. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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23 pages, 12484 KiB  
Article
Development of Resorbable Phosphate-Based Glass Microspheres as MRI Contrast Media Agents
by Jesús Molinar-Díaz, Andi Arjuna, Nichola Abrehart, Alison McLellan, Roy Harris, Md Towhidul Islam, Ahlam Alzaidi, Chris R. Bradley, Charlotte Gidman, Malcolm J. W. Prior, Jeremy Titman, Nicholas P. Blockley, Peter Harvey, Luca Marciani and Ifty Ahmed
Molecules 2024, 29(18), 4296; https://doi.org/10.3390/molecules29184296 - 10 Sep 2024
Viewed by 1577
Abstract
In this research, resorbable phosphate-based glass (PBG) compositions were developed using varying modifier oxides including iron (Fe2O3), copper (CuO), and manganese (MnO2), and then processed via a rapid single-stage flame spheroidisation process to manufacture dense (i.e., solid) [...] Read more.
In this research, resorbable phosphate-based glass (PBG) compositions were developed using varying modifier oxides including iron (Fe2O3), copper (CuO), and manganese (MnO2), and then processed via a rapid single-stage flame spheroidisation process to manufacture dense (i.e., solid) and highly porous microspheres. Solid (63–200 µm) and porous (100–200 µm) microspheres were produced and characterised via SEM, XRD, and EDX to investigate their surface topography, structural properties, and elemental distribution. Complementary NMR investigations revealed the formation of Q2, Q1, and Q0 phosphate species within the porous and solid microspheres, and degradation studies performed to evaluate mass loss, particle size, and pH changes over 28 days showed no significant differences among the microspheres (63–71 µm) investigated. The microspheres produced were then investigated using clinical (1.5 T) and preclinical (7 T) MRI systems to determine the R1 and R2 relaxation rates. Among the compositions investigated, manganese-based porous and solid microspheres revealed enhanced levels of R2 (9.7–10.5 s−1 for 1.5 T; 17.1–18.9 s−1 for 7 T) and R1 (3.4–3.9 s−1 for 1.5 T; 2.2–2.3 s−1 for 7 T) when compared to the copper and iron-based microsphere samples. This was suggested to be due to paramagnetic ions present in the Mn-based microspheres. It is also suggested that the porosity in the resorbable PBG porous microspheres could be further explored for loading with drugs or other biologics. This would further advance these materials as MRI theranostic agents and generate new opportunities for MRI contrast-enhancement oral-delivery applications. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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17 pages, 6765 KiB  
Article
Exploring High-Spin Color Centers in Wide Band Gap Semiconductors SiC: A Comprehensive Magnetic Resonance Investigation (EPR and ENDOR Analysis)
by Larisa Latypova, Fadis Murzakhanov, George Mamin, Margarita Sadovnikova, Hans Jurgen von Bardeleben, Julietta V. Rau and Marat Gafurov
Molecules 2024, 29(13), 3033; https://doi.org/10.3390/molecules29133033 - 26 Jun 2024
Viewed by 1979
Abstract
High-spin defects (color centers) in wide-gap semiconductors are considered as a basis for the implementation of quantum technologies due to the unique combination of their spin, optical, charge, and coherent properties. A silicon carbide (SiC) crystal can act as a matrix for a [...] Read more.
High-spin defects (color centers) in wide-gap semiconductors are considered as a basis for the implementation of quantum technologies due to the unique combination of their spin, optical, charge, and coherent properties. A silicon carbide (SiC) crystal can act as a matrix for a wide variety of optically active vacancy-type defects, which manifest themselves as single-photon sources or spin qubits. Among the defects, the nitrogen-vacancy centers (NV) are of particular importance. This paper is devoted to the application of the photoinduced electron paramagnetic resonance (EPR) and electron–nuclear double resonance (ENDOR) techniques at a high-frequency range (94 GHz) to obtain unique information about the nature and properties of NV defects in SiC crystal of the hexagonal 4H and 6H polytypes. Selective excitation by microwave and radio frequency pulses makes it possible to determine the microscopic structure of the color center, the zero-field splitting constant (D = 1.2–1.3 GHz), the phase coherence time (T2), and the values of hyperfine (≈1.1 MHz) and quadrupole (Cq ≈ 2.45 MHz) interactions and to define the isotropic (a = −1.2 MHz) and anisotropic (b = 10–20 kHz) contributions of the electron–nuclear interaction. The obtained data are essential for the implementation of the NV defects in SiC as quantum registers, enabling the optical initialization of the electron spin to establish spin–photon interfaces. Moreover, the combination of optical, microwave, and radio frequency resonant effects on spin centers within a SiC crystal shows the potential for employing pulse EPR and ENDOR sequences to implement protocols for quantum computing algorithms and gates. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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15 pages, 5074 KiB  
Article
Chemical Composition of Fat Bloom on Chocolate Products Determined by Combining NMR and HPLC–MS
by Lena Trapp, Niels Karschin, Markus Godejohann, Hilke Schacht, Hermann Nirschl and Gisela Guthausen
Molecules 2024, 29(13), 3024; https://doi.org/10.3390/molecules29133024 - 26 Jun 2024
Viewed by 1946
Abstract
To reduce unwanted fat bloom in the manufacturing and storage of chocolates, detailed knowledge of the chemical composition and molecular mobility of the oils and fats contained is required. Although the formation of fat bloom on chocolate products has been studied for many [...] Read more.
To reduce unwanted fat bloom in the manufacturing and storage of chocolates, detailed knowledge of the chemical composition and molecular mobility of the oils and fats contained is required. Although the formation of fat bloom on chocolate products has been studied for many decades with regard to its prevention and reduction, questions on the molecular level still remain to be answered. Chocolate products with nut-based fillings are especially prone to undesirable fat bloom. The chemical composition of fat bloom is thought to be dominated by the triacylglycerides of the chocolate matrix, which migrate to the chocolate’s surface and recrystallize there. Migration of oils from the fillings into the chocolate as driving force for fat bloom formation is an additional factor in the discussion. In this work, the migration was studied and confirmed by MRI, while the chemical composition of the fat bloom was measured by NMR spectroscopy and HPLC–MS, revealing the most important triacylglycerides in the fat bloom. The combination of HPLC–MS with NMR spectroscopy at 800 MHz allows for detailed chemical structure determination. A rapid routine was developed combining the two modalities, which was then applied to investigate the aging, the impact of chocolate composition, and the influence of hazelnut fillings processing parameters, such as the degree of roasting and grinding of the nuts or the mixing time, on fat bloom formation. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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Review

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39 pages, 2337 KiB  
Review
High-Precision Determination of NMR Interaction Parameters by Measurement of Single Crystals: A Review of Classical and Advanced Methods
by Thomas Bräuniger
Molecules 2024, 29(17), 4148; https://doi.org/10.3390/molecules29174148 - 31 Aug 2024
Viewed by 613
Abstract
In this review, the process of extracting precise values for NMR interaction tensors from single crystal samples is systematically explored. Starting with a description of the orientation dependence of the considered interactions, i.e., chemical shift, dipolar, and quadrupole interaction, the techniques for acquiring [...] Read more.
In this review, the process of extracting precise values for NMR interaction tensors from single crystal samples is systematically explored. Starting with a description of the orientation dependence of the considered interactions, i.e., chemical shift, dipolar, and quadrupole interaction, the techniques for acquiring and analysing single-crystal spectra are outlined. This includes the ‘classical’ approach, which requires the acquisition of three rotation patterns around three rotation axes that are orthogonal to each other, as well as more recent strategies aimed at reducing the number of required NMR spectra. One such strategy is the ‘single-rotation method’, which exploits the symmetry relations between tensors in the crystal structure to reduce the necessary amount of orientation-dependent data. This concept may be extended to additionally include the orientation of the goniometer axis itself in the data fit, which may be termed the ‘minimal-rotation method’. Other, more exotic schemes, such as the use of specialised probe designs or the investigation of single crystals under magic-angle-spinning, are also briefly discussed. Actual values of NMR interaction tensors as determined from the various single-crystal methods have been collected and are provided in tables for spin I=1/2, I=1, and half-integer spins with I>1/2. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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38 pages, 9767 KiB  
Review
The Use of Nuclear Magnetic Resonance Spectroscopy (NMR) to Characterize Bitumen Used in the Road Pavements Industry: A Review
by Dilshad Shaikhah, Cesare Oliviero Rossi, Giuseppina De Luca, Ruggero Angelico, Pietro Calandra and Paolino Caputo
Molecules 2024, 29(17), 4038; https://doi.org/10.3390/molecules29174038 - 26 Aug 2024
Viewed by 923
Abstract
Bitumen, a vital component in road pavement construction, exhibits complex chemo-mechanical properties that necessitate thorough characterization for enhanced understanding and potential modifications. Nuclear Magnetic Resonance (NMR) spectroscopy emerges as a valuable technique for probing the structural and compositional features of bitumen. This review [...] Read more.
Bitumen, a vital component in road pavement construction, exhibits complex chemo-mechanical properties that necessitate thorough characterization for enhanced understanding and potential modifications. Nuclear Magnetic Resonance (NMR) spectroscopy emerges as a valuable technique for probing the structural and compositional features of bitumen. This review presents an in-depth exploration of the role of NMR spectroscopy in bitumen characterization, highlighting its diverse applications in determining bitumen content, group composition, molecular dynamics, and interaction with additives. Various NMR techniques, including free induction decay (FID), Carr–Purcell–Meilboom–Gill (CPMG), and Pulsed Field Gradient Stimulated Echo (PFGSE), are discussed in the context of their utility in bitumen analysis. Case studies, challenges, and limitations associated with NMR-based bitumen characterization are critically evaluated, offering insights into potential future research directions. Overall, this review provides a comprehensive overview of the current state-of-the-art in NMR-based bitumen characterization and identifies avenues for further advancement in the field. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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Other

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20 pages, 8218 KiB  
Perspective
Harnessing Nuclear Magnetic Resonance Spectroscopy to Decipher Structure and Dynamics of Clathrate Hydrates in Confinement: A Perspective
by Maarten Houlleberghs, Sambhu Radhakrishnan, C. Vinod Chandran, Alysson F. Morais, Johan A. Martens and Eric Breynaert
Molecules 2024, 29(14), 3369; https://doi.org/10.3390/molecules29143369 - 18 Jul 2024
Cited by 1 | Viewed by 908
Abstract
This perspective outlines recent developments in the field of NMR spectroscopy, enabling new opportunities for in situ studies on bulk and confined clathrate hydrates. These hydrates are crystalline ice-like materials, built up from hydrogen-bonded water molecules, forming cages occluding non-polar gaseous guest molecules, [...] Read more.
This perspective outlines recent developments in the field of NMR spectroscopy, enabling new opportunities for in situ studies on bulk and confined clathrate hydrates. These hydrates are crystalline ice-like materials, built up from hydrogen-bonded water molecules, forming cages occluding non-polar gaseous guest molecules, including CH4, CO2 and even H2 and He gas. In nature, they are found in low-temperature and high-pressure conditions. Synthetic confined versions hold immense potential for energy storage and transportation, as well as for carbon capture and storage. Using previous studies, this report highlights static and magic angle spinning NMR hardware and strategies enabling the study of clathrate hydrate formation in situ, in bulk and in nano-confinement. The information obtained from such studies includes phase identification, dynamics, gas exchange processes, mechanistic studies and the molecular-level elucidation of the interactions between water, guest molecules and confining interfaces. Full article
(This article belongs to the Special Issue Advanced Magnetic Resonance Methods in Materials Chemistry Analysis)
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