Magnetic Resonance in Chemistry

Cover image for Vol. 52 Issue 5

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

Edited By: Dr James Keeler

Impact Factor: 1.528

ISI Journal Citation Reports © Ranking: 2012: 25/43 (Spectroscopy); 70/152 (Chemistry Multidisciplinary); 88/135 (Chemistry Physical)

Online ISSN: 1097-458X

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  1. 1 - 17
  1. Research articles

    1. Electron spin resonance (ESR/EPR) of free radicals observed in human red hair: a new, simple empirical method of determination of pheomelanin/eumelanin ratio in hair

      Eduard N. Chikvaidze, Tamar M. Partskhaladze and Temur V. Gogoladze

      Article first published online: 22 APR 2014 | DOI: 10.1002/mrc.4075

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      The simple empirical method is suggested for the estimation of pheomelanin/eumelanin ratio in red hairs without chemical treatment and destruction of a specimen.

    2. 1H NMR based metabolic profiling in Crohn's disease by random forest methodology

      Fariba Fathi, Laleh Majari-Kasmaee, Ahmad Mani-Varnosfaderani, Anahita Kyani, Mohammad Rostami-Nejad, Kaveh Sohrabzadeh, Nosratollah Naderi, Mohammad Reza Zali, Mostafa Rezaei-Tavirani, Mohsen Tafazzoli and Afsaneh Arefi-Oskouie

      Article first published online: 22 APR 2014 | DOI: 10.1002/mrc.4074

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      The metabolites that caused changes in people with crohn's disease were identified using random forest and the obtained classification model showed 94% correct classification of crohn's disease and healthy subject for the external test set. As an innovative approach, a model was made for correlation between these metabolites and serum levels of zinc. The regression model of levels of zinc and metabolites resulted correlation (R2) value of 0.83 for the external test set.

    3. Acetone-induced polymerisation of 3-aminopropyltrimethoxysilane (APTMS) as revealed by NMR spectroscopy

      Pierluigi Mazzei, Luigi Fusco and Alessandro Piccolo

      Article first published online: 22 APR 2014 | DOI: 10.1002/mrc.4076

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      The reactivity of acetone with 3-aminopropyltrimethoxysilane, a potential organosilane coupling agent, has been followed by 1H, 13C and 29Si NMR spectroscopy.

      Selective 1D and 2D-edited experiments significantly contributed to simplify the spectral complexity of reaction solution and elucidated molecular structures within progressive reaction phases.

      The occurrence of multiple siloxane linkages in a progressively larger cross-linked macromolecular structure was revealed by DOSY-NMR experiments and new signals in 29Si-NMR spectra at different reaction times.

    4. 1H NMR for quantifying sulfide trapping efficiency by using 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane

      André V. S. Canuto and Aurea Echevarria

      Article first published online: 11 APR 2014 | DOI: 10.1002/mrc.4072

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      The 1,3,5-tris(2-hydroxyethyl)-1,3,5-triazinane is among the most modern and utilized H2S sequestering agents because of its effectiveness. An alternative method to monitoring H2S trapping through the use of 1H-NMR and triazinane as a sequestering agent to sulfide ion was efficient.

  2. Rapid communications

    1. Broadband WET: a novel technique for quantitative characterization of minor components in foods

      Kazuo Furihata, Jing Zhang, Masanori Koda, Takuya Miyakawa and Masaru Tanokura

      Article first published online: 10 APR 2014 | DOI: 10.1002/mrc.4066

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      An effective pulse sequence for measuring minor components and suppressing the huge signals of water and sugar in food, named Broad Band-WET, has been developed. This method provided highly selective suppression of resonances covering an extensive bandwidth and quantitative signals of minor components without distortion.

  3. Letter - spectral assignments

    1. Unequivocal structural assignments of three cycloheptenoid intermediates for guaiane sesquiterpenes: an experimental and theoretical approach

      Layla R. Barbosa, Ygor W. Vieira, Valdemar Lacerda Jr., Kleber T. de Oliveira, Reginaldo B. Dos Santos, Sandro J. Greco, Alvaro C. Neto, Eustaquio V. R. de Castro and Timothy J. Brocksom

      Article first published online: 9 APR 2014 | DOI: 10.1002/mrc.4057

    2. EPR spectrum of a radical from a nontypical antioxidant

      Carolina Aliaga and Marcos C. Rezende

      Article first published online: 7 APR 2014 | DOI: 10.1002/mrc.4070

  4. Research articles

    1. Complete NMR assignments of bioactive rotameric (3 → 8) biflavonoids from the bark of Garcinia hombroniana

      Nargis Jamila, Melati Khairuddean, Sadiq Noor Khan and Naeem Khan

      Article first published online: 2 APR 2014 | DOI: 10.1002/mrc.4071

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      The ethyl acetate bark extract of Garcinia hombroniana afforded one new and six known 3→8 rotameric biflavonoids. The coexistence of conformers of isolated biflavonoids in solution at 25 °C was confirmed by variable temperature NMR studies. The absolute configuration of compound 1 was assigned by circular dichroism spectroscopy as 2R, 3S. Compounds 3, 5 and 6 were found active in antioxidant, antibacterial and antituberculosis activities.

    2. Structure determination of two new indole-diterpenoids from Penicillium sp. CM-7 by NMR spectroscopy

      Yu-Hong Zhang, Sheng-Dong Huang, Hua-Qi Pan, Xi-Qing Bian, Zai-Ying Wang, Ai-Hong Han and Jiao Bai

      Article first published online: 2 APR 2014 | DOI: 10.1002/mrc.4065

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      Two new indole-diterpenoids 4b-deoxy-1′-O-acetylpaxilline (1) and 4b-deoxypenijanthine A (2) were isolated from the fermentation broth and the mycelia of the soil fungus Penicillium sp. CM-7. Their structures were elucidated by extensive spectroscopic methods, especially 2D NMR, and their absolute stereochemistry was suggested on the basis of the circular dichroism spectral analysis and NOESY data.

  5. Feature article reviews

    1. Quantitative 2D liquid-state NMR

      Patrick Giraudeau

      Article first published online: 2 APR 2014 | DOI: 10.1002/mrc.4068

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      The recent efforts to precisely and accurately measure absolute concentrations in complex small molecule samples by 2D NMR are critically reviewed. Different strategies are presented and discussed, relying on original NMR developments combined with analytical chemistry procedures.

  6. Research articles

    1. Sterols associated with small unilamellar vesicles (SUVs): intrinsic mobility role for 1H NMR detection

      Liza Mouret, Grégory Da Costa and Arnaud Bondon

      Article first published online: 1 APR 2014 | DOI: 10.1002/mrc.4069

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      Sterols inserted in small unilamellar vesicles (SUVs) of phospholipids are studied under NMR standard liquid conditions. For desmosterol and lanosterol, with increasing mobility inside the bilayer, no phospholipid signal broadening is observed, and the sterol 1H resonances are detected, in contrast to cholesterol. SUVs constitute a relevant model for NMR studies of inserted molecules exhibiting high intrinsic mobility. For molecules with low mobility, the use of fast magic angle spinning should be an efficient approach to work with SUVs.

  7. Letter - spectral assignment

  8. Letter - application notes

  9. Research articles

    1. Pyridylalkylamine ligands and their palladium complexes: structure and reactivity revisited by NMR

      Alexandre Requet, Olivier Colin, Flavien Bourdreux, Salim M. Salim, Sylvain Marque, Christine Thomassigny, Christine Greck, Jonathan Farjon and Damien Prim

      Article first published online: 20 MAR 2014 | DOI: 10.1002/mrc.4058

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      Pyridylmethylamines or pma are versatile platforms for Suzuki–Miyaura coupling. NMR permitted to understand the steric crowding and electronic effects at atomic resolution for five pma – Pd complexes couples. These results are in complete agreement with the solid state data. In this context, our study evidenced NMR as a pertinent and insightful tool to design ligands through chemical shifts of all active nuclei especially embedded in the metallacycle, giving a trend of reactivity in the pma–Pd complexes series.

    2. An EPR study of the radical addition to 3-nitropentan-2-one as an archetype of α-carbonylnitroalkanes

      Mylène Campredon and Angelo Alberti

      Article first published online: 18 MAR 2014 | DOI: 10.1002/mrc.4063

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      Carbon and group 14 organometallic radicals selectively add to the nitrogroup of α-carbonylnitro compounds. An investigation of the kinetics of the cleavage of the nitrogen-carbon bond in the resulting sec-alkyl organometalloxy nitroxides provided activation parameters unexpectedly similar to those previously reported for the corresponding tert-butyl organometalloxy nitroxides.

    3. Experimental and theoretical NMR studies of interaction between phenylalanine derivative and egg yolk lecithin

      Roksana Wałęsa, Tomasz Ptak, Dawid Siodłak, Teobald Kupka and Małgorzata A. Broda

      Article first published online: 18 MAR 2014 | DOI: 10.1002/mrc.4064

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      The interaction of phenylalanine diamide (Ac-Phe-NHMe) with egg yolk lecithin in chloroform was studied by NMR spectroscopy and theoretical calculations. Results of our study indicate that the interaction of peptides with lecithin occur mainly in the polar ‘head’ of the lecithin. Additionally, the most probable lecithin site of H-bond interaction with Ac-Phe-NHMe is the negatively charged oxygen in phosphate group that acts as proton acceptor.

    4. Synthesis and structure elucidation of a series of pyranochromene chalcones and flavanones using 1D and 2D NMR spectroscopy and X-ray crystallography

      Sunayna S. Pawar and Neil A. Koorbanally

      Article first published online: 13 MAR 2014 | DOI: 10.1002/mrc.4062

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      A new family of pyranochromene chalcones and flavanones were synthesized and characterized by NMR spectroscopy. Confirmation of the absolute configuration at C-2 of the flavanones was established by X-ray crystallography.

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