All Outputs (125)

Yellow-Emitting, Pseudo-Octahedral Zinc Complexes of Benzannulated N^N^O Pincer-Type Ligands (2022)
Journal Article
Lozada, I. B., Braun, J. D., Williams, J. G., & Herbert, D. E. (2022). Yellow-Emitting, Pseudo-Octahedral Zinc Complexes of Benzannulated N^N^O Pincer-Type Ligands. Inorganic Chemistry, 61(44), 17568-17578. https://doi.org/10.1021/acs.inorgchem.2c02585

A series of yellow-emitting, pseudo-octahedral Zn(II) complexes supported by monoanionic, tridentate acetylacetone-derived N^N–^O ligands incorporating phenanthridine (benzo[c]quinoline) units is presented. These species emit weakly in solution but e... Read More about Yellow-Emitting, Pseudo-Octahedral Zinc Complexes of Benzannulated N^N^O Pincer-Type Ligands.

Structured ternary fluids as nanocrystal incubators for enhanced crystallization control (2022)
Journal Article
Maunder, J., Aguilar, J., Hodgkinson, P., & Cooper, S. (2022). Structured ternary fluids as nanocrystal incubators for enhanced crystallization control. Chemical Science, 13(44), 13132-13140. https://doi.org/10.1039/d2sc04413g

In crystallization from solution, a ubiquitous process in both industry and the natural world, nucleation is usually the rate-determining step, followed by faster crystal growth. Consequently, crystals typically exist in the nm-size range for such li... Read More about Structured ternary fluids as nanocrystal incubators for enhanced crystallization control.

A simple one-pot oxidation protocol for the synthesis of dehydrohedione from Hedione (2022)
Journal Article
Sharley, J. S., Gambacorta, G., Collado Pérez, A. M., Ferri, E. E., Miranda, A. F., Fernández, I. F., …Baxendale, I. R. (2022). A simple one-pot oxidation protocol for the synthesis of dehydrohedione from Hedione. Tetrahedron, 126, https://doi.org/10.1016/j.tet.2022.133068

A new method for the oxidation of Hedione 1 to dehydrohedione 2, a high value intermediate in the flavour and fragrance industry, has developed based upon one pot α-chlorination-elimination sequence which can be readily scaled. The spontaneous elimin... Read More about A simple one-pot oxidation protocol for the synthesis of dehydrohedione from Hedione.

Further investigations into imine-mediated formation of allylic nitro compounds (2022)
Journal Article
Sharley, J. S., Gambacorta, G., Collado Pérez, A. M., Ferri, E. E., Miranda, A. F., Quesada, J. S., & Baxendale, I. R. (2022). Further investigations into imine-mediated formation of allylic nitro compounds. Tetrahedron, 126, https://doi.org/10.1016/j.tet.2022.133058

Nitro alkanes are valuable starting materials for functionalisation via their corresponding anions as well as their transformation into other important groups such as ketones via the Nef reaction. Herein, we report a process development study for the... Read More about Further investigations into imine-mediated formation of allylic nitro compounds.

Synthesis and Structural Diversification of Circularly Polarised Luminescence Active, Helically Chiral, “Confused” N,N,O,C‐BODIPYs** (2022)
Journal Article
Clarke, R. G., Weatherston, J., Taj‐Aldeen, R. A., Waddell, P. G., McFarlane, W., Penfold, T. J., …Hall, M. J. (2023). Synthesis and Structural Diversification of Circularly Polarised Luminescence Active, Helically Chiral, “Confused” N,N,O,C‐BODIPYs**. ChemPhotoChem, 7(1), Article e202200194. https://doi.org/10.1002/cptc.202200194

Helically chiral boron-chelated dipyrromethene (BODIPY) dyes are known to exhibit solution phase circularly polarized luminescence (CPL), but examples are limited to a few synthetically accessible molecular architectures. We report a B−N chelation, S... Read More about Synthesis and Structural Diversification of Circularly Polarised Luminescence Active, Helically Chiral, “Confused” N,N,O,C‐BODIPYs**.

Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride (2022)
Journal Article
Andrews, J. L., Kennedy, S. R., Yufit, D. S., McCabe, J. F., & Steed, J. W. (2022). Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride. Crystal Growth and Design, 22(11), 6775-6785. https://doi.org/10.1021/acs.cgd.2c00925

We report an approach to obtain drug-mimetic supramolecular gelators, which are capable of stabilizing metastable polymorphs of the pharmaceutical salt mexiletine hydrochloride, a highly polymorphic antiarrhythmic drug. Solution-phase screening led t... Read More about Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride.

AIE-active Ir(iii) complexes functionalised with a cationic Schiff base ligand: synthesis, photophysical properties and applications in photodynamic therapy (2022)
Journal Article
Liu, S., Han, J., Wang, W., Chang, Y., Wang, R., Wang, Z., …Bryce, M. R. (2022). AIE-active Ir(iii) complexes functionalised with a cationic Schiff base ligand: synthesis, photophysical properties and applications in photodynamic therapy. Dalton Transactions, 51(42), 16119-16125. https://doi.org/10.1039/d2dt02960j

Photodynamic therapy (PDT) is a promising cancer treatment method. Traditional small-molecule photosensitizers (PSs) suffer from low intersystem crossing (ISC) ability and aggregation-caused quenching (ACQ), which adversely affects the luminous effic... Read More about AIE-active Ir(iii) complexes functionalised with a cationic Schiff base ligand: synthesis, photophysical properties and applications in photodynamic therapy.

The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces (2022)
Journal Article
Bannister, C., Guy, A., Mihaylova, R., Orgill, J., Burg, S. L., Parnell, A., & Thompson, R. L. (2022). The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces. RSC Advances, 12(44), 28746-28754. https://doi.org/10.1039/d2ra05067f

The surface properties of epoxy resin coatings influence their function as substrates for subsequent coats. Variation in ambient cure conditions (temperature and relative humidity, RH), stoichiometry (ratio of epoxy: amine) and delay time between epo... Read More about The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces.

Towards the Development of Interactive and Multifaceted Pre-Lab Exercises for Organic Chemistry Practical Classes (2022)
Journal Article
Milian, J. L., Norman, K., & Fern, N. (2022). Towards the Development of Interactive and Multifaceted Pre-Lab Exercises for Organic Chemistry Practical Classes. Journal of International Scientific Publications: Educational Alternatives, 20, 33-43

In the Chemistry Department we are developing innovative web-based pre-laboratory exercises to enhance our students’ lab learning and experience. The framework incorporates supportive information, contextual value of the experiment, multimedia resour... Read More about Towards the Development of Interactive and Multifaceted Pre-Lab Exercises for Organic Chemistry Practical Classes.

Excited‐State Intramolecular Charge‐Transfer Dynamics in 4‐Dimethylamino‐4′‐cyanodiphenylacetylene: An Ultrafast Raman Loss Spectroscopic Perspective (2022)
Journal Article
Barak, A., Dhiman, N., Sturm, F., Rauch, F., Lakshmanna, Y. A., Findlay, K. S., …Umapathy, S. (2022). Excited‐State Intramolecular Charge‐Transfer Dynamics in 4‐Dimethylamino‐4′‐cyanodiphenylacetylene: An Ultrafast Raman Loss Spectroscopic Perspective. ChemPhotoChem, 6(12), Article e202200146. https://doi.org/10.1002/cptc.202200146

The D-π-A compound 4-dimethylamino-4′-cyanodiphenylacetylene (DACN-DPA) exhibits intramolecular charge transfer (ICT) upon photoexcitation. Ultrafast Raman Loss Spectroscopy (URLS) measurements show distinct spectral and temporal dynamics of C≡C and... Read More about Excited‐State Intramolecular Charge‐Transfer Dynamics in 4‐Dimethylamino‐4′‐cyanodiphenylacetylene: An Ultrafast Raman Loss Spectroscopic Perspective.

Identification of Graphene Dispersion Agents through Molecular Fingerprints (2022)
Journal Article
Goldie, S. J., Degiacomi, M. T., Jiang, S., Clark, S. J., Erastova, V., & Coleman, K. S. (2022). Identification of Graphene Dispersion Agents through Molecular Fingerprints. ACS Nano, 16(10), https://doi.org/10.1021/acsnano.2c04406

The scalable production and dispersion of 2D materials, like graphene, is critical to enable their use in commercial applications. While liquid exfoliation is commonly used, solvents such as N-methyl-pyrrolidone (NMP) are toxic and difficult to scale... Read More about Identification of Graphene Dispersion Agents through Molecular Fingerprints.

Molecular clusters in confined spaces (2022)
Journal Article
Braschinsky, A., & Steed, J. W. (2022). Molecular clusters in confined spaces. Coordination Chemistry Reviews, 473, https://doi.org/10.1016/j.ccr.2022.214840

Confinement chemistry is a growing field with many potential applications in the synthetic, catalytic and especially pharmaceutical industries. Confinement of materials can reveal novel properties as compared to their bulk. They can also give insight... Read More about Molecular clusters in confined spaces.

Identifying a Hidden Conglomerate Chiral Pool in the CSD (2022)
Journal Article
Walsh, M. P., Barclay, J. A., Begg, C. S., Xuan, J., Johnson, N. T., Cole, J. C., & Kitching, M. O. (2022). Identifying a Hidden Conglomerate Chiral Pool in the CSD. JACS Au, 2(10), 2235-2250. https://doi.org/10.1021/jacsau.2c00394

Conglomerate crystallization is the spontaneous generation of individually enantioenriched crystals from a nonenantioenriched material. This behavior is responsible for spontaneous resolution and the discovery of molecular chirality by Pasteur. The p... Read More about Identifying a Hidden Conglomerate Chiral Pool in the CSD.

Mn5+-activated Ca6Ba(PO4)4O near-infrared phosphor and its application in luminescence thermometry (2022)
Journal Article
Dramićanin, M. D., Marciniak, Ł., Kuzman, S., Piotrowski, W., Ristić, Z., Periša, J., …Ma, C. (2022). Mn5+-activated Ca6Ba(PO4)4O near-infrared phosphor and its application in luminescence thermometry. Light: Science and Applications, 11, Article 279. https://doi.org/10.1038/s41377-022-00958-7

The near-infrared luminescence of Ca6Ba(PO4)4O:Mn5+ is demonstrated and explained. When excited into the broad and strong absorption band that spans the 500–1000 nm spectral range, this phosphor provides an ultranarrow (FWHM = 5 nm) emission centered... Read More about Mn5+-activated Ca6Ba(PO4)4O near-infrared phosphor and its application in luminescence thermometry.

Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care (2022)
Journal Article
Chambers, L. I., Yufit, D. S., Musa, O. M., & Steed, J. W. (2022). Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care. Crystal Growth and Design, 22(10), 6190-6200. https://doi.org/10.1021/acs.cgd.2c00753

A hair care mixture formed from a gluconamide derivative and 3-hydroxypropyl ammonium gluconate is known to strengthen hair fibers; however, the mechanism by which the mixture affects hair is unknown. To give insight into the aggregation of the targe... Read More about Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care.

Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine (2022)
Journal Article
Hall, A. V., Gostick, I. E., Yufit, D. S., Marchant, G. Y., Kirubakaran, P., Madu, S. J., …Steed, J. W. (2022). Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine. Crystal Growth and Design, 22(10), 6262-6266. https://doi.org/10.1021/acs.cgd.2c00843

Miltefosine is a repurposed anticancer drug and currently the only orally administered drug approved to treat the neglected tropical disease leishmaniasis. Miltefosine is hygroscopic and must be stored at subzero temperatures. In this work, we report... Read More about Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine.

Helicenic N-heterocyclic carbene copper(I) complex displaying circularly polarized blue fluorescence (2022)
Journal Article
Crassous, J., Gauthier, E. S., Kaczmarczyk, D., Fré, S. D., Favereau, L., Caytan, E., …Srebro-Hooper, M. (2022). Helicenic N-heterocyclic carbene copper(I) complex displaying circularly polarized blue fluorescence. Dalton Transactions, 51(40), 15571-15578. https://doi.org/10.1039/d2dt01925f

Enantiopure copper(I) chloride complexes bearing a monodentate N-(carbo[6]helicenyl)-NHC ligand have been prepared and characterized experimentally and computationally. Their high stability enables the stereochemistry to be probed by X-ray crystallog... Read More about Helicenic N-heterocyclic carbene copper(I) complex displaying circularly polarized blue fluorescence.

A Study of the Ceramicisation of Allylhydridopolycarbosilane by Thermal Volatilisation Analysis and Solid-State Nuclear Magnetic Resonance (2022)
Journal Article
Print, L. J., Liggat, J. J., Moug, S., Seaton, H., & Apperley, D. C. (2023). A Study of the Ceramicisation of Allylhydridopolycarbosilane by Thermal Volatilisation Analysis and Solid-State Nuclear Magnetic Resonance. Silicon, 15(3), 1355-1379. https://doi.org/10.1007/s12633-022-02072-0

AHPCS is a pre-ceramic polymer utilised as a precursor to SiC. An initial polymerisation to a cross-linked network is followed by a complex sequence of processes ultimately leading to amorphous SiC. Using thermal volatilisation analysis (TVA) accompa... Read More about A Study of the Ceramicisation of Allylhydridopolycarbosilane by Thermal Volatilisation Analysis and Solid-State Nuclear Magnetic Resonance.

Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1Σ molecules (2022)
Journal Article
Blackmore, J. A., Gregory, P. D., Hutson, J. M., & Cornish, S. L. (2023). Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1Σ molecules. Computer Physics Communications, 282, Article 108512. https://doi.org/10.1016/j.cpc.2022.108512

We present a computer program to calculate the quantised rotational and hyperfine energy levels of diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to the bialkali molecules us... Read More about Diatomic-py: A Python module for calculating the rotational and hyperfine structure of 1Σ molecules.

Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material (2022)
Journal Article
Fleming, R. O., Gonçalves, S., Davarpanah, A., Radulov, I., Pfeuffer, L., Beckmann, B., …Belo, J. H. (2022). Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material. ACS Applied Materials and Interfaces, 14(38), 43498-43507. https://doi.org/10.1021/acsami.2c11586

Zero thermal expansion (ZTE) composites are typically designed by combining positive thermal expansion (PTE) with negative thermal expansion (NTE) materials acting as compensators and have many diverse applications, including in high-precision instru... Read More about Tailoring Negative Thermal Expansion via Tunable Induced Strain in La–Fe–Si-Based Multifunctional Material.