Magnetic Resonance in Chemistry

Cover image for Vol. 53 Issue 3

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. Research articles

    1. Studies on supramolecular gel formation using DOSY NMR

      Nonappa, David Šaman and Erkki Kolehmainen

      Article first published online: 28 JAN 2015 | DOI: 10.1002/mrc.4185

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      Pulsed field gradient diffusion ordered spectroscopy NMR was utilized to study the self-assembly, molecular mobility, and sol–gel transition of organogels derived from low-molecular-weight gelators (LMWGs).

  2. Special issue historical

    1. Environmental NMR – the early years

      Caroline M. Preston

      Article first published online: 27 JAN 2015 | DOI: 10.1002/mrc.4180

  3. 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.

  4. Research articles

    1. Semi-analytical description of the S = 9/2 quadrupole nutation NMR experiment: multinuclear application to 113In and 115In in indium phosphide

      Pierre Kempgens

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mrc.4186

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      Central line intensities of a spin S = 9/2 are calculated for a one-pulse sequence. Determination of The 113In and 115In quadrupolar coupling constants in InP are determined. The ratio of the quadrupolar coupling constants is in excellent agreement with the ratio of the quadrupole moments.

  5. Letter - application notes

  6. 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.

  7. 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.

  8. 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.

  9. Letter - spectral assignments

    1. Spectral assignment of new adamantane derivatives of 1,3-; 1,5-dihydroxy- and 1,5-dimethylnaphthalenes

      Ivan V. Peterson, Nadezhda M. Svirskaya, Alexander A. Kondrasenko and Anatoliy I. Rubaylo

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4206

  10. 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.

  11. Letter - application notes

  12. Research articles

    1. Effects of high fructose and salt feeding on systematic metabonome probed via 1H NMR spectroscopy

      Yongxia Yang, Lingyun Zheng, Linlin Wang, Shumei Wang, Yaling Wang and Zhihui Han

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4198

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      This study identified the metabolic changes and potential biomarkers in urine, plasma, and feces of high fructose and salt-fed rats using NMR-based metabonomics.

  13. Letter - spectral assignments

    1. Paraconfuranones A–H, eight new furanone analogs from the insect-associated fungus Paraconiothyrium brasiliense MZ-1

      Cheng-Xiong Liu, Lei Wang, Jian-Feng Chen, Zhi-Yong Guo, Xuan Tu, Zhang-Shuang Deng and Kun Zou

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4197

  14. Research articles

    1. 129Xe and 131Xe nuclear magnetic dipole moments from gas phase NMR spectra

      Włodzimierz Makulski

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4191

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      The ratio of the NMR spin precession frequencies of 3He and both magnetic active xenon nuclei 129Xe and 131Xe were measured. It was carried out by precise recording of NMR spectra for small amounts of xenon/3-helium in gaseous Xe, CO2, and SF6 mixtures at different densities. The shielding corrections of the nuclei in helium and xenon atoms were taken as calculated with relativistic effects. With the present-day value of σ(3He) and σ(Xe), we have obtained magnetic moment of μ(129Xe) = +0.6918451(70)μN for 'bare' nuclei.

    2. Investigation of enzymatic C–P bond formation using multiple quantum HCP nuclear magnetic resonance spectroscopy

      Kaifeng Hu, Williard J. Werner, Kylie D. Allen and Susan C. Wang

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mrc.4190

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      To better understand the catalytic mechanism of the p-methyltransferase PhpK, we specifically designed a 13C-31P multiple quantum HCP experiment and ran it in 1H-31P two-dimensional mode on a concentrated reaction mixture in which 13CH3-labeled methylcobalamin was the methyl group donor. The observed 3:1:1:3 multiplet specifically and unequivocally illustrates direct bond formation between 13CH3 and 31P. Related multidimensional nuclear magnetic resonance experiments may be designed for the study of other chemical reaction mechanisms, maximizing product visualization with relatively little sample purification.

  15. 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.

  16. 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

  17. 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.

  18. Research articles

    1. H(C)Ag: a triple resonance NMR experiment for 109Ag detection in labile silver-carbene complexes

      Sebastian Weske, Yingjia Li, Sara Wiegmann and Michael John

      Article first published online: 12 JAN 2015 | DOI: 10.1002/mrc.4196

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      Step by step: Indirect detection of 109Ag resonances via 1H,109Ag-HMQC frequently suffers from small or absent JHAg couplings or rapid ligand dissociation. Better results in these cases may be obtained by H(X)Ag triple resonance spectroscopy that uses the large one-bond JXAg coupling. We have applied the H(C)Ag experiment to a labile silver-carbene complex at natural 13C isotopic abundance and variable temperature.

    2. jsNMR: an embedded platform-independent NMR spectrum viewer

      Thomas Vosegaard

      Article first published online: 12 JAN 2015 | DOI: 10.1002/mrc.4195

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      jsNMR is a lightweight NMR spectrum viewer written in JavaScript/HTML available in most web browsers on any computer platforms including mobile devices, thereby offering spectrum visualization without the need for dedicated software installed. In addition to the visualization, jsNMR embeds the original data in the HTML file and features outtput to a number of other formats, so a jsNMR file is a self-transforming dataset.

  19. 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

  20. Letter - spectral assignments

    1. A new alkaloid from Helianthemum ordosicum

      Qinghu Wang, Rongjun Wu, Jiesi Wu, Nayintai Dai and Narenchaoketu Han

      Article first published online: 12 DEC 2014 | DOI: 10.1002/mrc.4194

  21. Research articles

    1. Electron spin relaxation times and rapid scan EPR imaging of pH-sensitive amino-substituted trityl radicals

      Hanan B. Elajaili, Joshua R. Biller, Mark Tseitlin, Ilirian Dhimitruka, Valery V. Khramtsov, Sandra S. Eaton and Gareth R. Eaton

      Article first published online: 12 DEC 2014 | DOI: 10.1002/mrc.4193

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      For amino-substituted triarylmethyl radicals, T1 is independent of pH, but dynamic processes make T2 pH dependent. The feasibility of rapid-scan electron paramagnetic resonance imaging of the pH dependence was demonstrated at 250 MHz.

  22. 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.

  23. Research articles

    1. HOBS methods for enhancing resolution and sensitivity in small DNA oligonucleotide NMR studies

      Josiah M. McKenna and John A. Parkinson

      Article first published online: 29 OCT 2014 | DOI: 10.1002/mrc.4182

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      Band-selective homonuclear broadband decoupling of DNA 1H NMR spectra can effectively improve signal resolution without loss of intensity or an increase in magnetic field strength, opening up the study of more complex DNA samples in solution by 1H NMR.

  24. Special issue research articles

    1. 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.

    2. 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.

  25. 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

  26. 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.

  27. 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.

  28. 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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