Dr Juan Aguilar Malavia's Outputs (23)

Dual phosphorescent emissions from conformers of iridium complex rotors. (2024)
Journal Article
Hsu, Y.-T., Bhagani, C., Aguilar, J. A., Fox, M. A., Yufit, D., Davidson, R., & Beeby, A. (2024). Dual phosphorescent emissions from conformers of iridium complex rotors. Dalton Transactions, 53(43), 17518-17524. https://doi.org/10.1039/D4DT02321H

The chiral iridium rotors Ir(ppy)2(pyX)Cl (X = C≡C-SiR3, R= alkyl) remarkably contain two distinct rotational conformers in the ground (S0) and excited (T1) states that can be detected by NMR and emission measurements respectively at variable tempera... Read More about Dual phosphorescent emissions from conformers of iridium complex rotors..

Correlated shapeshifting and configurational isomerization † (2024)
Journal Article
Maturi, W., Hussein, B. A., Rylands, M. K., Bismillah, A. N., Wen, Y., Aguilar, J. A., Ayub, R., Rankine, C. D., & McGonigal, P. R. (online). Correlated shapeshifting and configurational isomerization †. Chemical Science, https://doi.org/10.1039/d4sc03699a

Herein we demonstrate that the rapid ‘shapeshifting’ constitutional isomerization of a substituted bullvalene is influenced by the E-to-Z configurational isomerization of a remote carbamate group, giving rise to correlated motion. We find that, while... Read More about Correlated shapeshifting and configurational isomerization †.

Structural Diversity in Cyclometalated Diiridium(III) Complexes with Bridging syn and anti μ2‐Oxamidato and μ2‐Dithioxamidato Ligands (2023)
Journal Article
M'hamedi, A., Batsanov, A. S., Fox, M. A., Aguilar, J. A., & Bryce, M. R. (2023). Structural Diversity in Cyclometalated Diiridium(III) Complexes with Bridging syn and anti μ2‐Oxamidato and μ2‐Dithioxamidato Ligands. European Journal of Inorganic Chemistry, 26(34), Article e202300423. https://doi.org/10.1002/ejic.202300423

Six new diiridium complexes containing 2-methyl-6-phenylpyridyl as the cyclometalating ligand with a μ2-oxamidato or a μ2-dithioxamidato ligand as the bridge have been synthesized in 60–73 % yields. These complexes were revealed by multinuclear NMR s... Read More about Structural Diversity in Cyclometalated Diiridium(III) Complexes with Bridging syn and anti μ2‐Oxamidato and μ2‐Dithioxamidato Ligands.

Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs. (2023)
Journal Article
Contreras-Montoya, R., Smith, J. P., Boothroyd, S. C., Aguilar, J. A., Mirzamani, M., Screen, M. A., Yufit, D. S., Robertson, M., He, L., Qian, S., Kumari, H., Steed, J. W., Contreras-Montoya, R., Smith, J. P., Boothroyd, S. C., Mirzamani, M., Screen, M. A., Yufit, D. S., Robertson, M., & He, L. (2023). Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs. Chemical Science, 14(41), 11389-11401. https://doi.org/10.1039/d3sc03841f

Pathway complexity results in unique materials from the same components according to the assembly conditions. Here a chiral acyl-semicarbazide gelator forms three different gels of contrasting fibre morphology (termed 'gelmorphs') as well as lyotropi... Read More about Pathway complexity in fibre assembly: from liquid crystals to hyper-helical gelmorphs..

HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones (2023)
Journal Article
Marsh, T. G., Santambrogio, A., Murray, B. J., Boulton, L. T., Aguilar, J. A., Yufit, D. S., Sandford, G., & Brittain, W. D. (2023). HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones. European Journal of Organic Chemistry, 26(11), Article e202300058. https://doi.org/10.1002/ejoc.202300058

Trifluoromethyl ynones derived from the refrigerant gas HFO-1234yf (2,3,3,3-tetrafluoropropene) react with nucleophiles via a Michael-type addition process and the allenolate intermediate formed reacts intramolecularly with a carbonyl group to form h... Read More about HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones.

Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups (2023)
Journal Article
Davidson, R., Hsu, Y.-T., Fox, M. A., Aguilar, J. A., Yufit, D., & Beeby, A. (2023). Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups. Inorganic Chemistry, 62(6), 2793-2805. https://doi.org/10.1021/acs.inorgchem.2c03934

Emissive compounds with long emission lifetimes (μs to ms) in the visible region are of interest for a range of applications, from oxygen sensing to cellular imaging. The emission behavior of Ir(ppy)2(acac) complexes (where ppy is the 2-phenylpyridyl... Read More about Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups.

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.

Stabilising Peptoid Helices Using Non‐Chiral Fluoroalkyl Monomers (2018)
Journal Article
Gimenez, D., Aguilar, J., Bromley, E., & Cobb, S. (2018). Stabilising Peptoid Helices Using Non‐Chiral Fluoroalkyl Monomers. Angewandte Chemie International Edition, 57(33), 10549-10553. https://doi.org/10.1002/anie.201804488

Stability towards protease degradation combined with modular synthesis has made peptoids of considerable interest in the fields of chemical biology, medicine, and biomaterials. Given their tertiary amide backbone, peptoids lack the capacity to hydrog... Read More about Stabilising Peptoid Helices Using Non‐Chiral Fluoroalkyl Monomers.

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.

On the antibacterial activity of azacarboxylate ligands: lowered metal ion affinities for bis-amide derivatives of EDTA do not mean reduced activity (2018)
Journal Article
Mulla, R. S., Beecroft, M. S., Pal, R., Aguilar, J., Pitarch-Jarque, J., García‐España, E., Lurie-Luke, E., Sharples, G., & Williams, J. (2018). On the antibacterial activity of azacarboxylate ligands: lowered metal ion affinities for bis-amide derivatives of EDTA do not mean reduced activity. Chemistry - A European Journal, 24(28), 7137-7148. https://doi.org/10.1002/chem.201800026

EDTA is widely used as an inhibitor of bacterial growth, affecting the uptake and control of metal ions by microorganisms. We describe the synthesis and characterisation of two symmetrical bis‐amide derivatives of EDTA, featuring glycyl or pyridyl su... Read More about On the antibacterial activity of azacarboxylate ligands: lowered metal ion affinities for bis-amide derivatives of EDTA do not mean reduced activity.

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.

Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors (2017)
Journal Article
Sturala, J., Etherington, M. K., Bismillah, A. N., Higginbotham, H. F., Trewby, W. J., Aguilar, J. A., Bromley, E. H., Avestro, A.-J., Monkman, A. P., & McGonigal, P. R. (2017). Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors. Journal of the American Chemical Society, 139(49), 17882-17889. https://doi.org/10.1021/jacs.7b08570

Small, apolar aromatic groups, such as phenyl rings, are commonly included in the structures of fluorophores in order to impart hindered intramolecular rotations, leading to desirable solid-state luminescence properties. However, they are not normall... Read More about Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors.

GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy (2017)
Journal Article
Aguilar, J. A., Belda, R., García-España, E., Morris, G. A., & Steed, J. W. (2017). GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy. Chemistry - A European Journal, 23(32), 7755-7760. https://doi.org/10.1002/chem.201700642

The self-assembling tendencies of guanosine-5'-monophosphate (GMP) can be drastically increased using polyamines, with potential applications in the production of biocompatible smart materials, as well as for the design of anti-tumoral drugs based on... Read More about GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy.

HD-2D: routine high-dispersion two-dimensional NMR spectra at no extra cost (2016)
Journal Article
Aguilar, J. A., Belda, R., Botana, A., & Kenwright, A. M. (2016). HD-2D: routine high-dispersion two-dimensional NMR spectra at no extra cost. RSC Advances, 6(86), 83380-83385. https://doi.org/10.1039/c6ra14471c

The synergic use of pure shift NMR techniques and compressive sensing allows the recording of two-dimensional NMR spectra with much higher dispersion (effective resolution) than can be achieved using conventional techniques. This gain requires no add... Read More about HD-2D: routine high-dispersion two-dimensional NMR spectra at no extra cost.

Robust NMR water signal suppression for demanding analytical applications (2015)
Journal Article
Aguilar, J. A., & Kenwright, S. J. (2016). Robust NMR water signal suppression for demanding analytical applications. Analyst, 141(1), 236-242. https://doi.org/10.1039/c5an02121a

We describe the design and application of robust, general-purpose water signal suppression pulse sequences well suited to chemometric work. Such pulse sequences need to deal well with pulse mis-calibrations, radiation damping, chemical exchange, and... Read More about Robust NMR water signal suppression for demanding analytical applications.

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.

Real-time pure shift N-15 HSQC of proteins: a real improvement in resolution and sensitivity (2015)
Journal Article
Kiraly, P., Adams, R. W., Paudel, L., Foroozandeh, M., Aguilar, J. A., Timari, I., Cliff, M. J., Nilsson, M., Sandor, P., Batta, G., Waltho, J. P., Koever, K. E., & Morris, G. A. (2015). Real-time pure shift N-15 HSQC of proteins: a real improvement in resolution and sensitivity. Journal of Biomolecular NMR, 62(1), 43-52. https://doi.org/10.1007/s10858-015-9913-z

Spectral resolution in proton NMR spectroscopy is reduced by the splitting of resonances into multiplets due to the effect of homonuclear scalar couplings. Although these effects are often hidden in protein NMR spectroscopy by low digital resolution... Read More about Real-time pure shift N-15 HSQC of proteins: a real improvement in resolution and sensitivity.

Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry (2014)
Journal Article
Skotnicki, M., Aguilar, J. A., Pyda, M., & Hodgkinson, P. (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research, 32(2), 414-429. https://doi.org/10.1007/s11095-014-1471-7

Purpose The objective of this study was to evaluate the thermal behavior of crystalline and amorphous bisoprolol fumarate and its compatibility with amorphous valsartan. This pharmacologically relevant drug combination is a potential candidate for fi... Read More about Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry.

"Pure shift" 1H NMR, a robust method for revealing heteronuclear couplings in complex spectra (2014)
Journal Article
Aguilar, J. A., Morris, G. A., & Kenwright Alan, M. (2014). "Pure shift" 1H NMR, a robust method for revealing heteronuclear couplings in complex spectra. RSC Advances, 4(16), 8278-8282. https://doi.org/10.1039/c3ra46745g

We investigate the utility of “pure shift” techniques in revealing heteronuclear couplings in complex 1H NMR spectra. The results show the technique to be a robust and valuable complement to the standard 1H spectrum, and an attractive alternative to... Read More about "Pure shift" 1H NMR, a robust method for revealing heteronuclear couplings in complex spectra.

Suppressing exchange effects in diffusion-ordered NMR spectroscopy (2013)
Journal Article
Aguilar, J. A., Adams, R. W., Nilsson, M., & Morris, G. A. (2014). Suppressing exchange effects in diffusion-ordered NMR spectroscopy. Journal of Magnetic Resonance, 238, 16-19. https://doi.org/10.1016/j.jmr.2013.10.018

In diffusion-ordered spectroscopy (DOSY) the aim is to separate signals from different molecular species according to their different diffusion coefficients. Each species has its individual diffusion coefficient (that may accidentally coincide with t... Read More about Suppressing exchange effects in diffusion-ordered NMR spectroscopy.