Magnetic Resonance in Chemistry

Cover image for Vol. 53 Issue 4

Early View (Online Version of Record published before inclusion in an issue)

Edited By: Dr James Keeler

Impact Factor: 1.559

ISI Journal Citation Reports © Ranking: 2013: 23/44 (Spectroscopy); 68/148 (Chemistry Multidisciplinary); 90/136 (Chemistry Physical)

Online ISSN: 1097-458X


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  1. Rapid communications

    1. Achievement of 1H–19F heteronuclear experiments using the conventional spectrometer with a shared single high band amplifier

      Chiseko Sakuma, Jun-ichi Kurita, Kazuo Furihata and Mitsuru Tashiro

      Article first published online: 24 MAR 2015 | DOI: 10.1002/mrc.4210

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      The 1H-19F heteronuclear NMR experiments were achieved using the conventional spectrometer equipped with a single high band amplifier and a 1H/19F/13C-double tuned probe. Although double high band amplifiers are generally required to perform such experiments, a simple modification of pathway in the conventional spectrometer was capable of acquiring various 1H-19F heteronuclear spectra.

  2. Research articles

    1. Solid-state 31P NMR investigation on the status of guanine nucleotides in paclitaxel-stabilized microtubules

      Ga Hyang Lee, Su Young Oh, Kwon Joo Yeo, Taslima Ferdous, Meeyeon Cho and Younkee Paik

      Article first published online: 22 MAR 2015 | DOI: 10.1002/mrc.4183

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      A 31P CPMAS NMR spectrum was successfully acquired from the lyophilized, paclitaxel-stabilized microtubules. GDPs were present as GDP-Pi complex in the microtubules, which seems to be one of the effects of paclitaxel binding.

  3. Special issue mini-reviews

    1. Interactions between natural organic matter and organic pollutants as revealed by NMR spectroscopy

      Pierluigi Mazzei and Alessandro Piccolo

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mrc.4209

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      Natural organic matter (NOM) plays a critical role in regulating the transport and the fate of organic contaminants in the environment. Being NMR spectroscopy a powerful technique for the investigation of the sorption and binding mechanisms, this review outlines the potentialities of the different NMR techniques and pulse sequences (in liquid, gel, and solid phases) to elucidate the interactions between NOM and organic pollutants, with and without their labeling with nuclei that enhance NMR sensitivity.

  4. Research articles

    1. Structure and dynamics of room temperature ionic liquids with bromide anion: results from 81Br NMR spectroscopy

      Takatsugu Endo, Mamoru Imanari, Yuki Hidaka, Hiroko Seki, Keiko Nishikawa and Sabyasachi Sen

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mrc.4208

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      81Br NMR spectroscopies were performed for two room temperature ionic liquids containing bromide anion in liquid and crystalline states. NMR parameters in the gas phase are also simulated for stable ion pairs using quantum chemical calculations. Structural and dynamical informations, e.g. quadrupole coupling constants, ionicity, and translational correlation times, were obtained and discussed in detail.

  5. Letter - spectral assignments

    1. The structure, including stereochemistry, of levorin A1

      Katarzyna Szwarc, Paweł Szczeblewski, Paweł Sowiński, Edward Borowski and Jan Pawlak

      Article first published online: 13 MAR 2015 | DOI: 10.1002/mrc.4229

  6. Special issue research articles

    1. Application of 19 F time-domain NMR to measure content in fluorine-containing drug products

      Maria Victoria Silva Elipe, Lan Li, Karthik Nagapudi, Alan M. Kook, Carlos Cobas, Isaac Iglesias and Chen Peng

      Article first published online: 13 MAR 2015 | DOI: 10.1002/mrc.4223

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      The average drug content of three fluorinated drug products, cinacalcet, lansoprazole, and ciprofloxacin, were measured using low field 19 F TD-NMR to compare with the reported label claims (doses ranging from 15 to 500 mg). The data suggest that the technique is suitable for quality control and development work to measure the average amount of drug substance in formulated drugs containing fluorine. TD-NMR is a simple, non-destructive technique and excellent PAT tool for development and manufacturing in the pharmaceutical industry.

    2. Differentiation of enantiomers by 2D NMR spectroscopy at 1 T using residual dipolar couplings

      Martin R. M. Koos, Ernesto Danieli, Federico Casanova, Bernhard Blümich and Burkhard Luy

      Article first published online: 13 MAR 2015 | DOI: 10.1002/mrc.4222

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      Differentiating enantiomers using 2D bench-top NMR spectroscopy. Spectrometers working with permanent magnets at 1 T field strength allow the acquisition of 2D data sets. In conjunction with previously reported chiral alignment media, this setup allows the measurement of enantiomeric excess via residual dipolar couplings in stretched gelatine as a result of the reduced line width obtained by 2D J-resolved spectroscopy.

  7. Research articles

    1. NMR artifacts caused by decoupling of multiple-spin coherences: improved SLAP experiment

      Vratislav Blechta and Jan Schraml

      Article first published online: 13 MAR 2015 | DOI: 10.1002/mrc.4221

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      It is shown that contrary to common expectations, multiple-spin coherences containing products of proton and heteronucleus operators (e.g. HuCx, u = x, y, z) can produce noticeable centerband NMR signals of the heteronucleus during acquisition under 1H broadband decoupling. These findings lead to a new design of SLAP pulse sequences (MSS-SLAP and MSS-SLAP) that suppress the multiple-spin coherences and in this way improve suppression of centerband peaks.

  8. Special issue historical

  9. Special issue research articles

    1. Monitoring chemical reactions by low-field benchtop NMR at 45 MHz: pros and cons

      Maria Victoria Silva Elipe and Robert R. Milburn

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mrc.4189

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      Chemical reactions were followed by low-field NMR. A 45 MHz benchtop NMR instrument was tested to monitor three types of reactions by 1D 1H NMR: a Fischer esterification, a Suzuki cross-coupling, and the formation of an oxime. Only protonated solvents were used with no observation of lineshape degradation by magnetic drift. Aliquots were injected over time into the NMR flow cell at the temperature of the magnet. A low signal-to-noise ratio of 10 : 1 for the solvent/analyte signals is reasonable.

  10. Research articles

    1. A theoretical and experimental study of the NMR spectra of 4,5,6,7-tetrafluorobenzazoles with special stress on PCM calculations of chemical shifts

      Ibon Alkorta, José Elguero, Marta Pérez-Torralba, Concepción López and Rosa M. Claramunt

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mrc.4203

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      The present work confirms that DFT/GIAO/6-311++G(d,p) calculations afford reliable chemical shifts when combined with robust regression equations relating σ and δ values. DFT-PCM calculations improve the gas phase results and, combined with small clusters (trimers), proved a good compromise for calculating solid-state chemical shifts. Another unexpected finding was that the CF3 group in 2-trifluoromethyl-4,5,6,7-1H-benzimidazole 3 oscillates about the equilibrium position.

    2. Chemoselective detection and discrimination of carbonyl-containing compounds in metabolite mixtures by 1H-detected 15N nuclear magnetic resonance

      Andrew N. Lane, Sengodagounder Arumugam, Pawel K. Lorkiewicz, Richard M. Higashi, Sébastien Laulhé, Michael H. Nantz, Hunter N.B. Moseley and Teresa W.-M. Fan

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mrc.4199

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      We have developed a carbonyl-selective 15N aminooxy probe that specifically reacts with free keto and aldehyde functions, but not carboxylates. 15N-edited NMR was used to select exclusively those metabolites that contain a free carbonyl function while all other metabolites are rejected. The chemical shifts of the aminooxy adducts of ketones and aldehydes are very different, which can be used to discriminate between aldoses and ketoses for example.

    3. Oligomeric complexes of some heteroaromatic ligands and aromatic diamines with rhodium and molybdenum tetracarboxylates: 13C and 15N CPMAS NMR and density functional theory studies

      Arkadiusz Leniak, Bohdan Kamieński and Jarosław Jaźwiński

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mrc.4201

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      A number of oligomeric complexes of rhodium(II) tetracarboxylates with some heteroaromatic ligands and aromatic diamines have been synthesized and investigated by means of 13C and 15N CPMAS NMR techniques, elemental analysis and density functional theory calculations of 15N chemical shifts at non-relativistic and relativistic (zeroth order regular approximation) levels. CPMAS NMR spectra indicated regular structures of investigated complexes.

  11. Special issue research articles

    1. Water dynamics in different biochar fractions

      Pellegrino Conte and Nikolaus Nestle

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4204

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      NMR relaxometry and m-CT imaging revealed an inhomogeneous distribution of particle sizes in three different biochar fractions separated by using stainless steel sieves. Water motion is affected by particle size inhomogeneity in all the fractions studied here. Particle size inhomogeneity suggests that 3D exchange with bulk water predominates in the coarsest biochar sample, while the 3D motion mechanism co-occurs with the 2D water diffusion as particle size reduces.

  12. Special issue rapid communications

    1. Natural abundant 17O NMR in a 1.5-T Halbach magnet

      Morten K. Sørensen, Oleg N. Bakharev, Ole Jensen and Niels Chr. Nielsen

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4207

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      We present mobile, low-field 17O NMR as a means for monitoring oxygen in liquids. Whereas oxygen is one of the most important elements, oxygen NMR is limited by a poor sensitivity related to low natural abundance and gyro-magnetic ratio of the NMR active 17O isotope. Here, we demonstrate 17O NMR detection at a Larmor frequency of 8.74 MHz in a 1.5-T Halbach neodymium magnet with a home-built digital NMR instrument suitable for large-scale production and in-line monitoring applications.

  13. Research articles

    1. Exploiting natural abundance 13C–15N coupling as a method for identification of nitrogen heterocycles: practical use of the HCNMBC sequence

      Steve Cheatham, Mike Kline and Eriks Kupče

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4205

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      The results of 1H–15N correlation data obtained via 13C–15N coupling at natural abundance on a number of classes of azoles including pyrazoles, imidazoles and triazoles are described. The data is complementary to direct 1H–15N HMBC type correlations and can provide 15N chemical shift data for nitrogen that may not show up in the HMBC. The experiment produces distinctive correlation patterns that can be used for identification of regiochemistry. Direct measurement of 13C–15N coupling in natural abundance samples is possible.

  14. Special issue research articles

    1. NMR metabolomics for soil analysis provide complementary, orthogonal data to MIR and traditional soil chemistry approaches – a land use study

      Simone Rochfort, Vilnis Ezernieks, Pauline Mele and Matt Kitching

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4187

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      NMR and MIR techniques are compared with assess soil chemistry and land use. MIR data correlate well to inorganic chemical measures, while NMR data correlate better to land use information (remnant vs farmed sites) and are also potentially associated with soil suppression.

  15. Special issue letter - application notes

    1. Doubling sensitivity in solids NMR: a simple and economical procedure for compressing samples

      Ioana Fugariu, Blythe Fortier-McGill, Ronald Soong, Andre Sutrisno and André J. Simpson

      Article first published online: 14 JAN 2015 | DOI: 10.1002/mrc.4184

  16. Special issue mini-reviews

    1. Spatially resolved chemical reaction monitoring using magnetic resonance imaging

      Kirk W. Feindel

      Article first published online: 14 JAN 2015 | DOI: 10.1002/mrc.4179

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      This mini-review provides an update on the recent use of magnetic resonance imaging (MRI) for spatially resolved chemical reaction monitoring. Examples demonstrating the use of 1H, 7Li, 11B, 19F, and 27Al MRI are included.

  17. Special isue perspectives

    1. NMR in the environmental industry

      James Longstaffe and Julie Konzuk

      Article first published online: 12 JAN 2015 | DOI: 10.1002/mrc.4177

  18. Special issue research articles

    1. Effects of ions on water structure: a low-field 1H T1 NMR relaxometry approach

      Pellegrino Conte

      Article first published online: 30 OCT 2014 | DOI: 10.1002/mrc.4174

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      Salts were dissolved in water at different concentrations and analyzed by 1H T1 NMR relaxometry with a fast field cycling setup at a fixed magnetic field. Results confirmed literature data concerning kosmotropic and chaotropic nature of ions. However, new mathematical model was suggested to account for the inter-ion interactions at high salt concentration.

    2. Non-targeted analyses of organic compounds in urban wastewater

      Elenilson G. Alves Filho, Luci Sartori, Lorena M. A. Silva, Bianca F. Silva, Pedro S. Fadini, Ronald Soong, Andre Simpson and Antonio G. Ferreira

      Article first published online: 29 OCT 2014 | DOI: 10.1002/mrc.4169

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      Two methods to study wastewater samples are employed: non-targeted NMR spectroscopic analysis to characterize the largest possible number of compounds from urban wastewater and analysis by HPLC-(UV/MS)-SPE-ASS-NMR to detect non-specific recalcitrant organic compounds without the use of common standards. The results indicated that the procedure can be useful in the identification of the pollution source and to enhance the effectiveness of WWTPs in designing preventive action to protect the equipment and preserve the environment.

    3. Characterization of wet aggregate stability of soils by 1H-NMR relaxometry

      C. Buchmann, M. Meyer and G. E. Schaumann

      Article first published online: 10 OCT 2014 | DOI: 10.1002/mrc.4147

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      1H nuclear magnetic resonance relaxometry is introduced as a tool to assess the stability of soil aggregates against hydraulic stress and occurring mechanisms at the same time. The application of 1H nuclear magnetic resonance relaxometry revealed the possibility to quantify the percentage of water-stable aggregates and additional effects of clay swelling on the water percolation through packed soil aggregate columns.

  19. Special issue letter - case reports

    1. In vivo NMR spectroscopy: toward real time monitoring of environmental stress

      Ronald Soong, Edward Nagato, Andre Sutrisno, Blythe Fortier-McGill, Mohammad Akhter, Sebastian Schmidt, Hermann Heumann and André J. Simpson

      Article first published online: 8 OCT 2014 | DOI: 10.1002/mrc.4154

  20. Special issue mini-reviews

    1. NMR spectroscopy to follow reaction progress in ionic liquids

      Bradley J. Butler, Donald S. Thomas, James M. Hook and Jason B. Harper

      Article first published online: 7 OCT 2014 | DOI: 10.1002/mrc.4161

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      This review highlights the advantages of NMR spectroscopy over other analytical techniques in following reaction progress in ionic liquids, particularly addressing the practical aspects of the methodology and highlighting the range of processes that can be readily followed.

  21. Special issue reviews

    1. Advancements in waste water characterization through NMR spectroscopy: review

      Elenilson G. Alves Filho, Lorena M. Alexandre e Silva and Antonio G. Ferreira

      Article first published online: 3 OCT 2014 | DOI: 10.1002/mrc.4158

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      NMR has proven to be a valuable analytical tool in characterizing of compounds in a wide range of mixtures and providing physical information (rigidity and dynamics). Hyphenation with other techniques creates unprecedented capabilities for the identification of novel and unknown chemical species. This article summarizes the NMR methods applied in studies of organic pollutants from wastewater to provide an exhaustive review of the literature and a guide for readers interested in this topic.

  22. Special issue perspectives

    1. Perspective: in vivo NMR – a potentially powerful tool for environmental research

      André J. Simpson, Yalda Liaghati, Blythe Fortier-McGill, Ronald Soong and Mohammad Akhter

      Article first published online: 16 SEP 2014 | DOI: 10.1002/mrc.4142


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