All Outputs (52)

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..

Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes (2024)
Journal Article
Davidson, R. J., Hsu, Y.-T., Yufit, D. S., & Beeby, A. (2024). Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes. ACS Omega, 9(31), 34098-34105. https://doi.org/10.1021/acsomega.4c04917

A series of trans-RuL­(PPh3)2(nitrile) and {RuL­(PPh3)2}.2-μ-(nitrile)-based complexes [where L = 2,2′-(3,4-diphenyl-pyrrole-2,5-diyl)­dipyridine (dpp), di­(pyridin-2-yl)­isoindoline-1,3-diimine (bpi), or 4-(4-methoxyphenyl)-6-phenyl-2,2′-bipyridine... Read More about Light Activated Release of Nitrile Ligands from trans -Ru(L)(PPh 3 ) 2 (nitrile) Complexes.

Scrolling in Supramolecular Gels: A Designer’s Guide (2024)
Journal Article
Jones, C. D., Kershaw Cook, L. J., Slater, A. G., Yufit, D. S., & Steed, J. W. (2024). Scrolling in Supramolecular Gels: A Designer’s Guide. Chemistry of Materials, 36(6), 2799-2809. https://doi.org/10.1021/acs.chemmater.3c03013

Gelation by small molecules is a topic of enormous importance in catalysis, nanomaterials, drug delivery, and pharmaceutical crystallization. The mechanism by which gelators self-organize into a fibrous gel network is poorly understood. Herein, we de... Read More about Scrolling in Supramolecular Gels: A Designer’s Guide.

Connectivity-Dependent Conductance of 2,2′-Bipyridine-Based Metal Complexes (2023)
Journal Article
Chelli, Y., Ferri, N., Vezzoli, A., Davidson, R. J., Morris, J., Nichols, R. J., …Beeby, A. (2023). Connectivity-Dependent Conductance of 2,2′-Bipyridine-Based Metal Complexes. ACS Omega, 8(51), 48958-48965. https://doi.org/10.1021/acsomega.3c06555

The present work provides an insight into the effect of connectivity isomerization of metal-2,2′-bipyridine complexes. For that purpose, two new 2,2′-bipyridine (bpy) ligand systems, 4,4′-bis­(4-(methylthio)­phenyl)-2,2′-bipyridine (Lmeta) and 5,5′-b... Read More about Connectivity-Dependent Conductance of 2,2′-Bipyridine-Based Metal Complexes.

Single-Molecule Conductance Behavior of Molecular Bundles (2023)
Journal Article
Bara-Estaún, A., Planje, I. J., Almughathawi, R., Naghibi, S., Vezzoli, A., Milan, D. C., …Beeby, A. (2023). Single-Molecule Conductance Behavior of Molecular Bundles. Inorganic Chemistry, 62(51), 20940-20947. https://doi.org/10.1021/acs.inorgchem.3c01943

Controlling the orientation of complex molecules in molecular junctions is crucial to their development into functional devices. To date, this has been achieved through the use of multipodal compounds (i.e., containing more than two anchoring groups)... Read More about Single-Molecule Conductance Behavior of Molecular Bundles.

Platinum(II) Complexes of Nonsymmetrical NCN-Coordinating Ligands: Unimolecular and Excimeric Luminescence Properties and Comparison with Symmetrical Analogues (2023)
Journal Article
Salthouse, R. J., Sil, A., Gildea, L. F., Yufit, D. S., & Williams, J. A. G. (2023). Platinum(II) Complexes of Nonsymmetrical NCN-Coordinating Ligands: Unimolecular and Excimeric Luminescence Properties and Comparison with Symmetrical Analogues. Inorganic Chemistry, 62(31), 12356-12371. https://doi.org/10.1021/acs.inorgchem.3c01439

A series of seven new platinum(II) complexes PtLnCl have been prepared, where Ln is an NCN-coordinating ligand comprising a benzene ring 1,3-disubstituted with two different azaheterocycles. In PtL1–5Cl, one heterocycle is a simple pyridine ring, whi... Read More about Platinum(II) Complexes of Nonsymmetrical NCN-Coordinating Ligands: Unimolecular and Excimeric Luminescence Properties and Comparison with Symmetrical Analogues.

Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III) (2023)
Journal Article
Thompson, S. Y., Devenney, L. A., Yufit, D. S., & Evans, J. S. (2023). Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III). Crystal Growth and Design, 23(4), 2860-2869. https://doi.org/10.1021/acs.cgd.3c00017

The materials property of ferroelectricity is intimately linked with symmetry-changing phase transitions. Characterizing such transitions is therefore essential for understanding molecular ferroelectrics. In this paper, we explore the temperature and... Read More about Extensive Polymorphism in the Molecular Ferroelectric 18-Crown-6 Oxonium Tetrachloro-Gallium(III).

Control of Dynamic sp3-C Stereochemistry (2023)
Journal Article
Bismillah, A., Johnson, T., Hussein, B., Turley, A., Saha, P., Wong, H., Aguilar, J., Yufit, D., & McGonigal, P. (2023). Control of Dynamic sp3-C Stereochemistry. Nature Chemistry, 15(5), 615-624. https://doi.org/10.1038/s41557-023-01156-7

Stereogenic sp3-hybridized carbon centres are fundamental building blocks of chiral molecules. Unlike dynamic stereogenic motifs, such as sp3-nitrogen centres or atropisomeric biaryls, sp3-carbon centres are usually fixed, requiring intermolecular re... Read More about Control of Dynamic sp3-C Stereochemistry.

Rupturing aromaticity by periphery overcrowding (2023)
Journal Article
Saha, P. K., Mallick, A., Turley, A. T., Bismillah, A. N., Danos, A., Monkman, A. P., Avestro, A.-J., Yufit, D. S., & McGonigal, P. R. (2023). Rupturing aromaticity by periphery overcrowding. Nature Chemistry, 15(4), 516-525. https://doi.org/10.1038/s41557-023-01149-6

The balance between strain relief and aromatic stabilization dictates the form and function of non-planar π-aromatics. Overcrowded systems are known to undergo geometric deformations, but the energetically favourable π-electron delocalization of thei... Read More about Rupturing aromaticity by periphery overcrowding.

Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical (2023)
Journal Article
Andrews, J. L., Yufit, D. S., McCabe, J. F., Fox, M. A., & Steed, J. W. (2023). Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical. Crystal Growth and Design, 23(4), 2628-2633. https://doi.org/10.1021/acs.cgd.2c01464

A porous, nonsolvated polymorph of the voltage-gated sodium channel blocker mexiletine hydrochloride absorbs iodine vapor to give a pharmaceutical cocrystal incorporating an I2Cl– anion that forms a halogen−π interaction with the mexiletine cations.... Read More about Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical.

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.

Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence (2023)
Journal Article
Dikova, Y. M., Yufit, D. S., & Williams, J. G. (2023). Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence. Inorganic Chemistry, 62(4), 1306-1322. https://doi.org/10.1021/acs.inorgchem.2c04116

Platinum(II) complexes of NNC-cyclometalating ligands based on 6-phenyl-2,2′-bipyridine (HL1) have been widely investigated for their luminescence properties. We describe how PtL1Cl and five analogues with differently substituted aryl rings, PtL2–6Cl... Read More about Platinum(IV) Complexes with Tridentate, NNC-Coordinating Ligands: Synthesis, Structures, and Luminescence.

Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media (2022)
Journal Article
Torres-Moya, I., Sánchez, A., Saikia, B., Yufit, D. S., Prieto, P., Carrillo, J. R., & Steed, J. W. (2022). Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media. Gels, 9(1), Article 26. https://doi.org/10.3390/gels9010026

Three simple bisamide derivatives (G1, G2 and G3) with different structural modifications were synthesized with easy synthetic procedures in order to test their gel behaviour. The outcomes showed that hydrogen bonding was essential in gel formation;... Read More about Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media.

Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X (2022)
Journal Article
Salthouse, R. J., Pander, P., Yufit, D. S., Dias, F. B., & Williams, J. G. (2022). Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X. Chemical Science, 13(45), 13600-13610. https://doi.org/10.1039/d2sc05023d

We present a study of aggregate excited states formed by complexes of the type Pt(N^C^N)X, where N^C^N represents a tridentate cyclometallating ligand, and X = SCN or I. These materials display near-infrared (NIR) photoluminescence in film and electr... Read More about Near-infrared electroluminescence beyond 940 nm in Pt(N^C^N)X complexes: influencing aggregation with the ancillary ligand X.

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.

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., Li, M., Steel, P. G., & 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.

Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons (2022)
Journal Article
Edkins, R. M., Hsu, Y.-T., Fox, M. A., Yufit, D., Beeby, A., & Davidson, R. J. (2022). Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons. Organometallics, 41(17), 2487-2493. https://doi.org/10.1021/acs.organomet.2c00292

Bis-heteroleptic cyclometalated iridium complexes of the form Ir(La)2(acac), where La is a substituted 2-phenylpyridine derivative and acac is an acetylacetonato ligand, are a useful class of luminescent organometallic complexes for a range of applic... Read More about Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons.

Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes (2022)
Journal Article
Pander, P., Sil, A., Salthouse, R. J., Harris, C. W., Walden, M. T., Yufit, D. S., Williams, J. G., & Dias, F. B. (2022). Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(40), 15084-15095. https://doi.org/10.1039/d2tc01511k

We present an experimental and theoretical study of aggregate excited states formed by complexes of the type Pt(N^C^N)Cl, which display near-infrared (NIR) photoluminescence in film and NIR electroluminescence in OLED devices. Here, N^C^N represents... Read More about Excimer or aggregate? Near infrared electro- and photoluminescence from multimolecular excited states of N^C^N-coordinated platinum(ii) complexes.