Ultra-high dispersion NMR reveals new levels of detail

Aguilar, J.A.; Kiraly, P.; Adams, R.W.; Bonneau, M.; Grayson, E.J.; Nilsson, M.; Kenwright, A.M.; Morris, G.A.

doi:10.1039/c5ra10192a

An unexpected chlorination of an organic sunscreen (2025)
Journal Article
Smith, L. G., Di Leva, D., Shaw, L. A., Hughes, E., Kenwright, A. M., Beeby, A., Wilson, M. R., & Mahon, C. S. (2025). An unexpected chlorination of an organic sunscreen. Chemical Communications, 61(51), 9314-9317. https://doi.org/10.1039/d5cc01593f

The origin of intense red staining on fabrics contaminated by sunscreen and treated with bleach has been attributed to an unexpected dichlorination of a common UV filter. The structure of the chromophore has been determined by NMR spectroscopy, and t... Read More about An unexpected chlorination of an organic sunscreen.

Using Chiral Auxiliaries to Mimic the Effect of Chiral Media on the Structure of Lanthanide(III) Complexes Common in Bioimaging and Diagnostic MRI. (2024)
Journal Article
Nielsen, L. G., Andersen, H. O. B., Kenwright, A. M., Platas-Iglesias, C., & So Rensen, T. J. (2024). Using Chiral Auxiliaries to Mimic the Effect of Chiral Media on the Structure of Lanthanide(III) Complexes Common in Bioimaging and Diagnostic MRI. Inorganic Chemistry, 63(17), 7560 - 7570. https://doi.org/10.1021/acs.inorgchem.3c01589

[Ln·DOTA] complexes and systems derived therefrom are commonly used in MRI and optical bioimaging. These lanthanide(III) complexes are chiral, and, in solution, they are present in four forms, with two sets of enantiomers, with the ligand donors arr... Read More about Using Chiral Auxiliaries to Mimic the Effect of Chiral Media on the Structure of Lanthanide(III) Complexes Common in Bioimaging and Diagnostic MRI..

SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments (2024)
Journal Article
Hughes, E., & Kenwright, A. M. (2024). SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments. Magnetic Resonance in Chemistry, 62(7), 556-565. https://doi.org/10.1002/mrc.5441

Despite progress in computer automated solutions, constitutional isomer verification by NMR using one- and two-dimensional data sets is still, in the main, a manual, user-intensive activity that is challenging for a number of reasons. These include t... Read More about SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments.

Understanding the mechanism by which Gd( iii ) coiled coils achieve magnetic resonance relaxivity – a study into the water coordination chemistry (2023)
Journal Article
Newton, S. L., Franke, A., Zahl, A., Molinaro, G., Kenwright, A., Smith, D. J., …Peacock, A. F. A. (2023). Understanding the mechanism by which Gd( iii ) coiled coils achieve magnetic resonance relaxivity – a study into the water coordination chemistry. Dalton Transactions, 43(52), 15665-15668. https://doi.org/10.1039/d3dt02909c

A class of Gd(iii) coiled coils achieve high MRI relaxivity, in part due to their slow rotational correlation time. However, extending their length is unable to further enhance performance, as the mechanism by which relaxivity is achieved is dominate... Read More about Understanding the mechanism by which Gd( iii ) coiled coils achieve magnetic resonance relaxivity – a study into the water coordination chemistry.

Chelating chloride using binuclear lanthanide complexes in water (2022)
Journal Article
Alexander, C., Thom, J. A., Kenwright, A. M., Christensen, K. E., Sørensen, T. J., & Faulkner, S. (2023). Chelating chloride using binuclear lanthanide complexes in water. Chemical Science, 14(5), 1194-1204. https://doi.org/10.1039/d2sc05417e

Halide recognition by supramolecular receptors and coordination complexes in water is a long-standing challenge. In this work, we report chloride binding in water and in competing media by pre-organised binuclear kinetically inert lanthanide complexe... Read More about Chelating chloride using binuclear lanthanide complexes in water.

Solution-state behaviour of algal mono-uronates evaluated by pure shift and compressive sampling NMR techniques (2020)
Journal Article
Rowbotham, J. S., Aguilar, J. A., Kenwright, A. M., Greenwell, H. C., & Dyer, P. W. (2020). Solution-state behaviour of algal mono-uronates evaluated by pure shift and compressive sampling NMR techniques. Carbohydrate Research, 495, Article 108087. https://doi.org/10.1016/j.carres.2020.108087

Sodium salts of the algal uronic-acids, d-mannuronic acid (HManA) and l-guluronic acid (HGulA) have been isolated and characterised in solution by nuclear magnetic resonance (NMR) spectroscopy. A suite of recently-described NMR experiments (including... Read More about Solution-state behaviour of algal mono-uronates evaluated by pure shift and compressive sampling NMR techniques.

Tuning the anion binding properties of lanthanide receptors to discriminate nucleoside phosphates in a sensing array (2020)
Journal Article
Hewitt, S. H., Macey, G., Mailhot, R., Elsegood, M. R., Duarte, F., Kenwright, A. M., & Butler, S. J. (2020). Tuning the anion binding properties of lanthanide receptors to discriminate nucleoside phosphates in a sensing array. Chemical Science, 11(14), 3619-3628. https://doi.org/10.1039/d0sc00343c

The development of synthetic receptors for the selective binding and discrimination of anions in water requires an understanding of how anions interact with these synthetic receptors. Molecules designed to differentiate nucleoside phosphate anions (e... Read More about Tuning the anion binding properties of lanthanide receptors to discriminate nucleoside phosphates in a sensing array.

Coherence transfer delay optimisation in PSYCOSY experiments (2019)
Journal Article
Kenwright, A. M., Aguilar, J. A., Koley Seth, B., & Kuprov, I. (2020). Coherence transfer delay optimisation in PSYCOSY experiments. Magnetic Resonance in Chemistry, 58(1), 51-55. https://doi.org/10.1002/mrc.4920

PSYCOSY is an f1 broadband homonuclear decoupled version of the COSY NMR pulse sequence. Here we investigate by a combination of experimental measurements, spatially distributed spin dynamics simulations, and analytical predictions, the coherence evo... Read More about Coherence transfer delay optimisation in PSYCOSY experiments.

Separating the coherence transfer from chemical shift evolution in high-resolution pure shift COSY NMR (2018)
Journal Article
Aguilar, J. A., Belda, R., Gaunt, B. R., Kenwright, A. M., & Kuprov, I. (2018). Separating the coherence transfer from chemical shift evolution in high-resolution pure shift COSY NMR. Magnetic Resonance in Chemistry, 56(10), 969-975. https://doi.org/10.1002/mrc.4727

Recent developments in data sampling and processing techniques have made it possible to acquire 2‐dimensional NMR spectra of small molecules at digital resolutions in both dimensions approaching the intrinsic limitations of the equipment and sample o... Read More about Separating the coherence transfer from chemical shift evolution in high-resolution pure shift COSY NMR.

Compressed NMR: Combining compressive sampling and pure shift NMR techniques (2018)
Journal Article
Aguilar, J. A., & Kenwright, A. M. (2018). Compressed NMR: Combining compressive sampling and pure shift NMR techniques. Magnetic Resonance in Chemistry, 56(10), 983-992. https://doi.org/10.1002/mrc.4705

Historically, the resolution of multidimensional nuclear magnetic resonance (NMR) has been orders of magnitude lower than the intrinsic resolution that NMR spectrometers are capable of producing. The slowness of Nyquist sampling as well as the existe... Read More about Compressed NMR: Combining compressive sampling and pure shift NMR techniques.

Lanthanide Complexes that Respond to Changes in Cyanide Concentration in Water (2017)
Journal Article
Routledge, J. D., Zhang, X., Connolly, M., Tropiano, M., Blackburn, O. A., Kenwright, A. M., …Faulkner, S. (2017). Lanthanide Complexes that Respond to Changes in Cyanide Concentration in Water. Angewandte Chemie International Edition, 56(27), 7783-7786. https://doi.org/10.1002/anie.201702296

Cyanide ions are shown to interact with lanthanide complexes of phenacylDO3A derivatives in aqueous solution, giving rise to changes in the luminescence and NMR spectra. These changes are the consequence of cyanohydrin formation, which is favored by... Read More about Lanthanide Complexes that Respond to Changes in Cyanide Concentration in Water.

Triheterometallic Lanthanide Complexes Prepared from Kinetically Inert Lanthanide Building Blocks (2017)
Journal Article
Sørensen, T. J., Tropiano, M., Kenwright, A. M., & Faulkner, S. (2017). Triheterometallic Lanthanide Complexes Prepared from Kinetically Inert Lanthanide Building Blocks. European Journal of Inorganic Chemistry, 2017(15), 2165-2172. https://doi.org/10.1002/ejic.201700027

Three molecular structures, each containing three different lanthanide(III) centres, have been prepared by coupling three kinetically inert lanthanide(III) complexes in an Ugi reaction. These 2 kDa molecules were purified by dialysis and characterise... Read More about Triheterometallic Lanthanide Complexes Prepared from Kinetically Inert Lanthanide Building Blocks.

Optical Properties of Heavily Fluorinated Lanthanide Tris β-Diketonate Phosphine Oxide Adducts (2016)
Journal Article
Swinburne, A., Langford Paden, M., Chan, T., Randall, S., Ortu, F., Kenwright, A., & Natrajan, L. (2016). Optical Properties of Heavily Fluorinated Lanthanide Tris β-Diketonate Phosphine Oxide Adducts. Inorganics, 4(4), Article 27. https://doi.org/10.3390/inorganics4030027

The construction of lanthanide(III) chelates that exhibit superior photophysical properties holds great importance in biological and materials science. One strategy to increase the luminescence properties of lanthanide(III) chelates is to hinder comp... Read More about Optical Properties of Heavily Fluorinated Lanthanide Tris β-Diketonate Phosphine Oxide Adducts.

Amorphism and Thermal Decomposition of Salicylsalicylic Acid - A Cautionary Tale (2016)
Journal Article
Aguilar, J. A., Ball, A. T., Coxon, C. R., Kenwright, A. M., Lancaster, R. W., Mosely, J. A., & Mutton, M. A. (2016). Amorphism and Thermal Decomposition of Salicylsalicylic Acid - A Cautionary Tale. Journal of Pharmaceutical Sciences, 105(10), 3073-3078. https://doi.org/10.1016/j.xphs.2016.06.009

Salicylsalicylic acid (“Salsalate”) is a non-steroidal anti-inflammatory drug with anti-rheumatic properties, whose amorphous form offers the potential for enhanced dissolution rates and improved bioavailability compared with its crystalline counterp... Read More about Amorphism and Thermal Decomposition of Salicylsalicylic Acid - A Cautionary Tale.

Luminescence of a binuclear europium complex bearing a 4-nitrophenolate chromophore: a different way of seeing pH dependence (2016)
Journal Article
Blackburn, O., Tropiano, M., Natrajan, L., Kenwright, A., & Faulkner, S. (2016). Luminescence of a binuclear europium complex bearing a 4-nitrophenolate chromophore: a different way of seeing pH dependence. Chemical Communications, 52(36), 6111-6114. https://doi.org/10.1039/c6cc02078j

A europium complex derived from NP-(DO3A)2 exhibits pH-dependent europium-centred luminescence following excitation of the nitrophenolate chromophore. Such behaviour is not observed with an analogous mononuclear complex, suggesting coordination of bo... Read More about Luminescence of a binuclear europium complex bearing a 4-nitrophenolate chromophore: a different way of seeing pH dependence.

Electromagnetic susceptibility anisotropy and its importance for paramagnetic NMR and optical spectroscopy in lanthanide coordination chemistry (2016)
Journal Article
Blackburn, O., Edkins, R., Faulkner, S., Kenwright, A., Parker, D., Rogers, N., & Shuvaev, S. (2016). Electromagnetic susceptibility anisotropy and its importance for paramagnetic NMR and optical spectroscopy in lanthanide coordination chemistry. Dalton Transactions, 45(16), 6782-6800. https://doi.org/10.1039/c6dt00227g

The importance of the directional dependence of magnetic susceptibility in magnetic resonance and of electric susceptibility in the optical spectroscopy of lanthanide coordination complexes is assessed. A body of more reliable shift, relaxation and o... Read More about Electromagnetic susceptibility anisotropy and its importance for paramagnetic NMR and optical spectroscopy in lanthanide coordination chemistry.

Substituent effects on fluoride binding by lanthanide complexes of DOTA-tetraamides (2016)
Journal Article
Blackburn, O. A., Routledge, J. D., Jennings, L. B., Rees, N. H., Kenwright, A. M., Beer, P. D., & Faulkner, S. (2016). Substituent effects on fluoride binding by lanthanide complexes of DOTA-tetraamides. Dalton Transactions, 45(7), 3070-3077. https://doi.org/10.1039/c5dt04349b

Fluoride binding by a series of europium and ytterbium complexes of DOTA-tetraamide ligands derived from primary, secondary and tertiary amides has been studied by NMR and luminescence spectroscopies. In all the systems studied, fluoride binding resu... Read More about Substituent effects on fluoride binding by lanthanide complexes of DOTA-tetraamides.

Spectroscopic and Crystal Field Consequences of Fluoride Binding by [Yb⋅DTMA](3+) in Aqueous Solution (2015)
Journal Article
Blackburn, O., Chilton, N., Keller, K., Tait, C., Myers, W., McInnes, E., …Faulkner, S. (2015). Spectroscopic and Crystal Field Consequences of Fluoride Binding by [Yb⋅DTMA](3+) in Aqueous Solution. Angewandte Chemie International Edition, 54(37), 10783-10786. https://doi.org/10.1002/anie.201503421

Yb⋅DTMA forms a ternary complex with fluoride in aqueous solution by displacement of a bound solvent molecule from the lanthanide ion. [Yb⋅DTMA⋅F]2+ and [Yb⋅DTMA⋅OH2]3+ are in slow exchange on the relevant NMR timescale (<2000 s−1), and profound diff...

Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes (2015)
Journal Article
Blackburn, O., Kenwright, A., Beer, P., & Faulkner, S. (2015). Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes. Dalton Transactions, 44(45), 19509-19517. https://doi.org/10.1039/c5dt02398j

Addition of fluoride to aqueous solutions of lanthanide complexes of DTMA results in the formation of ternary complexes of the form [F·Ln·DTMA]2+ in which an axial solvent molecule is displaced by fluoride. [F·Ln·DTMA]2+ and [H2O·Ln·DTMA]3+ are in ex... Read More about Axial fluoride binding by lanthanide DTMA complexes alters the local crystal field, resulting in dramatic spectroscopic changes.

Ultra-high dispersion NMR reveals new levels of detail (2015)
Journal Article
Aguilar, J., Kiraly, P., Adams, R., Bonneau, M., Grayson, E., Nilsson, M., Kenwright, A., & Morris, G. (2015). Ultra-high dispersion NMR reveals new levels of detail. RSC Advances, 5(65), 52902-52906. https://doi.org/10.1039/c5ra10192a

Pure shift NMR techniques can provide exquisite resolution, enabling chemists to analyse samples that would otherwise require unrealistically high magnetic fields. Although powerful, such techniques remain little used, in part because of the false pe... Read More about Ultra-high dispersion NMR reveals new levels of detail.

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