Outputs (49)

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., …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., …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., …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., 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., …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., Fox, M. A., Yufit, D., Beeby, A., & Davidson, R. J. (2022). Divergent Approach for Tris-Heteroleptic Cyclometalated Iridium Complexes Using Triisopropylsilylethynyl-Substituted Synthons. Organometallics, 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., …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.

From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom (2022)
Journal Article
Klimash, A., Prlj, A., Yufit, D., Mallick, A., Curchod, B., McGonigal, P., …Etherington, M. (2022). From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(25), 9484-9491. https://doi.org/10.1039/d2tc01737g

Control of the delayed emission of organic compounds is an important factor in the development of new display technology and for the emerging use of organic emitters in sensing and fluorescence microscopy. In particular, there is a need to understand... Read More about From Phosphorescence to Delayed Fluorescence in One Step: Tuning Photophysical Properties by Quaternisation of an sp2-Hybridised Nitrogen Atom.

Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways (2022)
Journal Article
Turley, A., Saha, P., Danos, A., Bismillah, A., Monkman, A., Yufit, D., …McGonigal, P. (2022). Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways. Angewandte Chemie International Edition, 61(24), Article e202202193. https://doi.org/10.1002/anie.202202193

Herein, we expose how the antagonistic relationship between solid-state luminescence and photocyclization of oligoaryl alkenes chromophores is modulated by the conjugation length of their alkenyl backbones. Heptaaryl cycloheptatriene molecular rotors... Read More about Extended Conjugation Attenuates the Quenching of Aggregation-Induced Emitters by Photocyclization Pathways.

The Role of the Fused Ring in Bicyclic Triazolium Organocatalysts: Kinetic, X-ray, and DFT Insights (2022)
Journal Article
Zhu, J., Moreno, I., Quinn, P., Yufit, D. S., Song, L., Young, C. M., …O’Donoghue, A. C. (2022). The Role of the Fused Ring in Bicyclic Triazolium Organocatalysts: Kinetic, X-ray, and DFT Insights. Journal of Organic Chemistry, 87(6), 4241-4253. https://doi.org/10.1021/acs.joc.1c03073

Bicyclic triazolium scaffolds are widely employed in N-heterocyclic carbene (NHC) organocatalysis. While the incorporation of a fused ring was initially for synthetic utility in accessing chiral, modular triazolyl scaffolds, recent results highlight... Read More about The Role of the Fused Ring in Bicyclic Triazolium Organocatalysts: Kinetic, X-ray, and DFT Insights.

The “Magic Linker”: Highly Effective Gelation from Sterically Awkward Packing (2022)
Journal Article
Smith, J. P., Yufit, D. S., McCabe, J. F., & Steed, J. W. (2022). The “Magic Linker”: Highly Effective Gelation from Sterically Awkward Packing. Crystal Growth and Design, 22(3), 1914-1921. https://doi.org/10.1021/acs.cgd.1c01470

Bis(urea)s based on the 4,4′-methylenebis(2,6-diethylphenylene) (4,4′-MDEP) spacer are highly effective low molecular weight gelators, and the first single crystal structure of a bis(urea) based on this spacer is reported. The structure is a conforma... Read More about The “Magic Linker”: Highly Effective Gelation from Sterically Awkward Packing.

Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals (2021)
Journal Article
Hall, A. V., Yufit, D. S., Zhang, Y., Musa, O. M., & Steed, J. W. (2021). Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals. Supramolecular Chemistry, 33(10), https://doi.org/10.1080/10610278.2022.2117623

Cocrystallisation of butanoic acid (BA), pentanoic acid (PA), and eicosanoic acid (EA) with 4,4’-azopyridine (azp) and trans-1,2-bis(4-pyridyl)ethylene (bpe) results in 2:1 lamellar cocrystals. All cocrystals display the OH···Npyridyl seven-membered... Read More about Anisotropic thermal expansion effects in layered n-Alkyl carboxylic acid – bipyridyl cocrystals.

Luminescent bis-tridentate iridium(III) complexes: Overcoming the undesirable reactivity of trans-disposed metallated rings using –N^N^N–coordinating bis(1,2,4-triazolyl)pyridine ligands (2021)
Journal Article
Walden, M. T., Yufit, D. S., & Williams, J. G. (2022). Luminescent bis-tridentate iridium(III) complexes: Overcoming the undesirable reactivity of trans-disposed metallated rings using –N^N^N–coordinating bis(1,2,4-triazolyl)pyridine ligands. Inorganica Chimica Acta, 532, Article 120737. https://doi.org/10.1016/j.ica.2021.120737

Nine new iridium(III) complexes featuring two tridentate ligands have been synthesised of the form Ir(N^C^N)(–N^N^N–), where N^C^N represents a cyclometallating ligand based on 1,3-di(2-pyridyl)benzene and –N^N^N– is a doubly deprotonated bis(1,2,4-t... Read More about Luminescent bis-tridentate iridium(III) complexes: Overcoming the undesirable reactivity of trans-disposed metallated rings using –N^N^N–coordinating bis(1,2,4-triazolyl)pyridine ligands.

Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide (2021)
Journal Article
Chambers, L. I., Yufit, D. S., Fox, M. A., Musa, O. M., & Steed, J. W. (2022). Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide. Chemical Communications, 58(1), 80-83. https://doi.org/10.1039/d1cc06047c

The structure of the commercially important polyvinylpyrrolidone-hydrogen peroxide complex can be understood by reference to the co-crystal structure of a hydrogen peroxide complex and its mixed hydrates of a two-monomer unit model compound, bisVP·2H... Read More about Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide.

Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride (2021)
Journal Article
Andrews, J. L., Nilsson Lill, S. O., Freitag-Pohl, S., Apperley, D. C., Yufit, D. S., Batsanov, A. S., …Steed, J. W. (2021). Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride. Crystal Growth and Design, 21(12), 7150-7167. https://doi.org/10.1021/acs.cgd.1c01009

This work presents an updated solid form discovery approach to the polymorphism of the anti-arrhythmic drug mexiletine hydrochloride, in which experimental and computational techniques are combined to provide a rigorous characterisation of the solid-... Read More about Derisking the Polymorph Landscape: The Complex Polymorphism of Mexiletine Hydrochloride.

Carborane photochromism: A fatigue resistant carborane switch (2021)
Journal Article
Li, C., Aldred, M. P., Harder, R. A., Chen, Y., Yufit, D. S., Zhu, M., & Fox, M. A. (2021). Carborane photochromism: A fatigue resistant carborane switch. Chemical Communications, 57(74), 9466-9469. https://doi.org/10.1039/d1cc03248h

A dithienylethene molecule involving carborane clusters shows remarkable fatigue resistance and high contrast visual colour changes when irradiated with alternating ultraviolet and visible light. The fluorescence of this assembly can be switched on a... Read More about Carborane photochromism: A fatigue resistant carborane switch.

Synthesis, structures and luminescence properties of N^C^N-coordinated platinum(II) complexes based on an anthracene core: a red shift and a twist (2021)
Journal Article
Wood, E. A., Gildea, L. F., Yufit, D. S., & Williams, J. G. (2021). Synthesis, structures and luminescence properties of N^C^N-coordinated platinum(II) complexes based on an anthracene core: a red shift and a twist. Polyhedron, 207, Article 115401. https://doi.org/10.1016/j.poly.2021.115401

1,8-Bis(2-pyridyl)anthracene HL2 is shown to act as a tridentate, N^C^N-coordinating ligand to platinum(II), undergoing metallation at position 9 of the anthracene. The structures of Pt(N^C^N-L2)Cl and of HL2 have been determined by X-ray diffraction... Read More about Synthesis, structures and luminescence properties of N^C^N-coordinated platinum(II) complexes based on an anthracene core: a red shift and a twist.

Alkali Metal Salts of 10,12-Pentacosadiynoic Acid and Their Dosimetry Applications (2021)
Journal Article
Hall, A. V., Musa, O. M., Hood, D. K., Apperley, D. C., Yufit, D. S., & Steed, J. W. (2021). Alkali Metal Salts of 10,12-Pentacosadiynoic Acid and Their Dosimetry Applications. Crystal Growth and Design, 21(4), 2416-2422. https://doi.org/10.1021/acs.cgd.1c00031

Wide-dose-range 2D radiochromic films for radiotherapy, such as GAFchromic EBT, are based on the lithium salt of 10,12-pentacosadiynoic acid (Li-PCDA) as the photosensitive component. We show that there are two solid forms of Li-PCDA—a monohydrated f... Read More about Alkali Metal Salts of 10,12-Pentacosadiynoic Acid and Their Dosimetry Applications.

A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature (2020)
Journal Article
Jornet-Mollá, V., Giménez-Saiz, C., Yufit, D. S., Howard, J. A., & Romero, F. M. (2021). A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature. Chemistry - A European Journal, 27(2), 740-750. https://doi.org/10.1002/chem.202003654

The spin crossover salt [Fe(bpp) 2 ](isonicNO) 2 ·2.4H 2 O ( 1 ·2.4H 2 O) (bpp = 2,6‐bis(pyrazol‐3‐yl)pyridine; isonicNO = isonicotinate N‐oxide anion) exhibits a very abrupt spin crossover at T 1 /2 = 274.4 K. This triggers a supramolecular linkage... Read More about A reversible hydrogen‐bond isomerization triggered by an abrupt spin crossover near room temperature.

Interplay between spin crossover and proton migration along short strong hydrogen bonds (2020)
Journal Article
Jornet-Mollá, V., Giménez-Saiz, C., Cañadillas-Delgado, L., Yufit, D. S., Howard, J. A., & Romero, F. M. (2021). Interplay between spin crossover and proton migration along short strong hydrogen bonds. Chemical Science, 12(3), 1038-1053. https://doi.org/10.1039/d0sc04918b

The iron(II) salt [Fe(bpp)2](isonicNO)2·HisonicNO·5H2O (1) (bpp = 2,6-bis(pyrazol-3-yl)pyridine; isonicNO = isonicotinate N-oxide anion) undergoes a partial spin crossover (SCO) with symmetry breaking at T1 = 167 K to a mixed-spin phase (50% high-spi... Read More about Interplay between spin crossover and proton migration along short strong hydrogen bonds.

HFO-1234yf as a CF3-building block: Synthesis and Chemistry of CF­3-ynones (2020)
Journal Article
Murray, B. J., Marsh, T. G., Yufit, D. S., Fox, M. A., Harsanyi, A., Boulton, L. T., & Sandford, G. (2020). HFO-1234yf as a CF3-building block: Synthesis and Chemistry of CF­3-ynones. European Journal of Organic Chemistry, 2020(39), 6236-6244. https://doi.org/10.1002/ejoc.202001071

Reaction of low cost, readily available 4th generation refrigerant gas 2,3,3,3‐tetrafluoropropene (HFO‐1234yf) with lithium diisopropylamide (LDA) leads to formation of lithium 3,3,3‐trifluoropropynide, addition of which to a range of aldehydes forme... Read More about HFO-1234yf as a CF3-building block: Synthesis and Chemistry of CF­3-ynones.

Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives (2020)
Journal Article
Mashhadi, S. M. A., Yufit, D., Liu, H., Hodgkinson, P., & Yunus, U. (2020). Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives. Journal of Molecular Structure, 1219, Article 128621. https://doi.org/10.1016/j.molstruc.2020.128621

Isoniazid is a key antitubercular agent which exhibits poor chemical stability in the solid state. Cocrystallization with hydroxyl derivatives of cinnamic acid, which themselves possesses antitubercular and antioxidant activity, may produce solid for... Read More about Synthesis and structural characterization of cocrystals of isoniazid and cinnamic acid derivatives.

a-Fluorotricarbonyl derivatives as versatile fluorinated building blocks: synthesis of fluoro-acetophenone, fluoro-ketoester and fluoro-pyran-4-one derivatives (2020)
Journal Article
Harsanyi, A., Luckener, A., Pasztor, H., Yilmaz, Z., Tam, L., Yufit, D., & Sandford, G. (2020). a-Fluorotricarbonyl derivatives as versatile fluorinated building blocks: synthesis of fluoro-acetophenone, fluoro-ketoester and fluoro-pyran-4-one derivatives. European Journal of Organic Chemistry, 2020(25), 3872-3878. https://doi.org/10.1002/ejoc.202000503

Fluorinated acyl‐Meldrum’s acid derivatives were synthesised by electrophilic fluorination of appropriate phenacyl Meldrum’s acid substrates using Selectfluor. Reactions with water, ethanol, Grignard and alkynyl lithium reagents gave rise to the corr... Read More about a-Fluorotricarbonyl derivatives as versatile fluorinated building blocks: synthesis of fluoro-acetophenone, fluoro-ketoester and fluoro-pyran-4-one derivatives.

Revealing Resonance Effects and Intramolecular Dipole Interactions in the Positional Isomers of Benzonitrile-Core Thermally Activated Delayed Fluorescence Materials (2019)
Journal Article
Kukhta, N., Higginbotham, H., Matulaitis, T., Danos, A., Bismillah, A., Haase, N., …Monkman, A. (2019). Revealing Resonance Effects and Intramolecular Dipole Interactions in the Positional Isomers of Benzonitrile-Core Thermally Activated Delayed Fluorescence Materials. Journal of Materials Chemistry C Materials for optical and electronic devices, 7(30), 9184-9194. https://doi.org/10.1039/c9tc02742d

We report on the properties of the three positional isomers of (2,7-di-tert-butyl-9,9-dimethylacridin-10(9H)-yl)benzonitrile, which are found to have comparable donor steric environments and donor–acceptor dihedral angles. An unexpected intramolecula... Read More about Revealing Resonance Effects and Intramolecular Dipole Interactions in the Positional Isomers of Benzonitrile-Core Thermally Activated Delayed Fluorescence Materials.

A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes (2019)
Journal Article
Low, P. J., Gückel, S., Gluyas, J. B., Eaves, S. G., Safari, P., Yufit, D. S., …Kaupp, M. (2019). A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes. Chemistry - A European Journal, 25(37), 8837-8853. https://doi.org/10.1002/chem.201901200

Climate warming is supposed to enlarge the area climatically suitable to the naturalization of alien garden plants in temperate regions. However, the effects of a changing climate on the spread of naturalized ornamentals have not been evaluated by sp... Read More about A spectroscopic and computationally minimal approach to the analysis of charge transfer processes in conformationally fluxional mixed‐valence and hetero‐bimetallic complexes.

Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting (2019)
Journal Article
Vonci, M., Mason, K., Neil, E. R., Yufit, D. S., McInnes, E. J., Parker, D., & Chilton, N. F. (2019). Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting. Inorganic Chemistry, 58(9), 5733-5745. https://doi.org/10.1021/acs.inorgchem.9b00060

Knowledge of the crystal structure of a monometallic inorganic molecule is often sufficient to calculate its electronic structure and interpret its magnetic properties. Here we show that for a series of nine-coordinate lanthanide complexes based on t... Read More about Sensitivity of Magnetic Anisotropy in the Solid State for Lanthanide Complexes with Small Crystal Field Splitting.

Supramolecular gelation as the first stage in Ostwald’s rule (2018)
Journal Article
Andrews, J. L., Pearson, E., Yufit, D. S., Steed, J. W., & Edkins, K. (2018). Supramolecular gelation as the first stage in Ostwald’s rule. Crystal Growth and Design, 18(12), 7690-7700. https://doi.org/10.1021/acs.cgd.8b01539

Ostwald’s rule of stages describes the observation that a metastable polymorph of a particular compound will crystallise before the thermodynamically stable form under the same conditions. Whilst traditionally applied to crystalline systems, there ha... Read More about Supramolecular gelation as the first stage in Ostwald’s rule.

Highly Linearized Twisted Iridium(III) Complexes (2018)
Journal Article
Davidson, R., Hsu, Y., Griffiths, G. C., Li, C., Yufit, D., Pal, R., & Beeby, A. (2018). Highly Linearized Twisted Iridium(III) Complexes. Inorganic Chemistry, 57(22), 14450-14462. https://doi.org/10.1021/acs.inorgchem.8b02818

Sonogashira coupling with alkyne iridium(phenylpyridine)2(acetylacetone) synthons is used to produce highly linearized twisted iridium(III) complexes with lengths of up to 5 nm. These complexes were mechanically aligned in a polymer matrix, showing a... Read More about Highly Linearized Twisted Iridium(III) Complexes.

Shape-Selective Crystallisation of Fluxional Carbon Cages (2018)
Journal Article
Bismillah, A., Sturala, J., Chapin, B., Yufit, D., Hodgkinson, P., & McGonigal, P. (2018). Shape-Selective Crystallisation of Fluxional Carbon Cages. Chemical Science, 9(46), 8631-8636. https://doi.org/10.1039/c8sc04303e

Dynamic covalent rearrangements of fluxional carbon cages, such as bullvalenes and barbaralanes, impart ‘shapeshifting’ molecular properties. Here, a series of five barbaralanes each interconvert dynamically between two constitutional isomers in solu... Read More about Shape-Selective Crystallisation of Fluxional Carbon Cages.

Conductance of ‘bare-bones’ tripodal molecular wires (2018)
Journal Article
Davidson, R. J., Milan, D. C., Al-Owaedi, O. A., Ismael, A. K., Nichols, R. J., Higgins, S. J., …Beeby, A. (2018). Conductance of ‘bare-bones’ tripodal molecular wires. RSC Advances, 8(42), 23585-23590. https://doi.org/10.1039/c8ra01257a

Controlling the orientation of molecular conductors on the electrode surfaces is a critical factor in the development of single-molecule conductors. In the current study, we used the scanning tunnelling microscopy-based break junction (STM-BJ) techni... Read More about Conductance of ‘bare-bones’ tripodal molecular wires.

Chiral transcription in self-assembled tetrahedral Eu4L6 chiral cages displaying sizable circularly polarized luminescence (2017)
Journal Article
Yeung, C., Yim, K., Wong, H., Pal, R., Lo, W., Yan, S., …Law, G. (2017). Chiral transcription in self-assembled tetrahedral Eu4L6 chiral cages displaying sizable circularly polarized luminescence. Nature Communications, 8(1), Article 1128. https://doi.org/10.1038/s41467-017-01025-1

Predictable stereoselective formation of supramolecular assembly is generally believed to be an important but complicated process. Here, we show that point chirality of a ligand decisively influences its supramolecular assembly behavior. We designed... Read More about Chiral transcription in self-assembled tetrahedral Eu4L6 chiral cages displaying sizable circularly polarized luminescence.

In situ laser irradiation setup for a Bruker three-circle goniometer (2017)
Journal Article
Yufit, D. S. (2017). In situ laser irradiation setup for a Bruker three-circle goniometer. Journal of Applied Crystallography, 50(5), 1556-1558. https://doi.org/10.1107/s1600576717012067

A new design of a setup for in situ laser irradiation of single crystals during an X-ray diffraction experiment is presented. The system is designed for use with a Bruker three-circle goniometer in combination with a Helix ultra-low-temperature cryos... Read More about In situ laser irradiation setup for a Bruker three-circle goniometer.

Exploring the Chemistry and Photophysics of Substituted Picolinates Positional Isomers in Iridium(III) Bisphenylpyridine Complexes (2017)
Journal Article
Davidson, R., Hsu, Y., Bhagani, C., Yufit, D., & Beeby, A. (2017). Exploring the Chemistry and Photophysics of Substituted Picolinates Positional Isomers in Iridium(III) Bisphenylpyridine Complexes. Organometallics, 36(15), 2727-2735. https://doi.org/10.1021/acs.organomet.7b00179

A simple and versatile route for modifying picolinate ligands coordinated to iridium is described. Reacting a μ-chloro iridium(C∧N) dimer (where C∧N is a phenylpyridine-based ligand) with bromopicolinic acid (HpicBr) yields the corresponding iridium(... Read More about Exploring the Chemistry and Photophysics of Substituted Picolinates Positional Isomers in Iridium(III) Bisphenylpyridine Complexes.

Insulated molecular wires: inhibiting orthogonal contacts in metal complex based molecular junctions (2017)
Journal Article
Al-Owaedi, O. A., Bock, S., Milan, D. C., Oerthel, M., Inkpen, M. S., Yufit, D. S., …Low, P. J. (2017). Insulated molecular wires: inhibiting orthogonal contacts in metal complex based molecular junctions. Nanoscale, 9(28), 9902-9912. https://doi.org/10.1039/c7nr01829k

Metal complexes are receiving increased attention as molecular wires in fundamental studies of the transport properties of metal|molecule|metal junctions. In this context we report the single-molecule conductance of a systematic series of d8 square-p... Read More about Insulated molecular wires: inhibiting orthogonal contacts in metal complex based molecular junctions.

Triphenylide-Based Molecular Solid—A New Candidate for a Quantum Spin-Liquid Compound (2017)
Journal Article
Štefančič, A., Klupp, G., Knaflič, T., Yufit, D. S., Tavčar, G., Potočnik, A., …Arčon, D. (2017). Triphenylide-Based Molecular Solid—A New Candidate for a Quantum Spin-Liquid Compound. Journal of Physical Chemistry C, 121(27), 14864-14871. https://doi.org/10.1021/acs.jpcc.7b02763

The reduction of polycyclic aromatic hydrocarbons with alkali metals results in solids having intriguing magnetic properties the understanding of which has been hitherto severely hampered by the lack of single-phase samples. Here, we report on the su... Read More about Triphenylide-Based Molecular Solid—A New Candidate for a Quantum Spin-Liquid Compound.

Pyridylphosphinate Metal Complexes: Synthesis, Structural Characterisation and Biological Activity (2016)
Journal Article
Cross, J., Gallagher, N., Gill, J., Jain, M., McNeillis, A., Rockley, K., …Walton, J. (2016). Pyridylphosphinate Metal Complexes: Synthesis, Structural Characterisation and Biological Activity. Dalton Transactions, 45(32), 12807-12813. https://doi.org/10.1039/c6dt01264g

For the first time, a series of 25 pseudo-octahedral pyridylphosphinate metal complexes (Ru, Os, Rh, Ir) has been synthesised and assessed in biological systems. Each metal complex incorporates a pyridylphosphinate ligand, a monodentate halide and a... Read More about Pyridylphosphinate Metal Complexes: Synthesis, Structural Characterisation and Biological Activity.

Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform (2015)
Journal Article
Yufit, D., & Fox, M. (2016). Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform. Structural Chemistry, 27(1), 9-15. https://doi.org/10.1007/s11224-015-0620-x

Crystals of three isomeric 2,3-, 2,5- and 3,4-hexanediones 1–3 and of molecular complexes (1:2) of 2 and 3 with chloroform (4 and 5) were grown by in situ cryocrystallisation and characterised by single-crystal X-ray crystallography. The intermolecul... Read More about Low-melting molecular complexes: Part VII. 2,3-, 2,5- and 3,4-hexanediones and their molecular complexes with chloroform.

Characterization of Polymorphs and Solvates of Terbutaline Sulfate (2008)
Journal Article
Harris, R., Hodgkingson, P., Larsson, T., Muruganantham, A., Ymen, I., Yufit, D., & Zorin, V. (2008). Characterization of Polymorphs and Solvates of Terbutaline Sulfate. Crystal Growth and Design, 8(1), 80-90. https://doi.org/10.1021/cg700840j

Five different crystalline modifications (two anhydrates, a monohydrate, a higher hydrate, and an acetic acid solvate) of an asthma-therapy drug, terbutaline sulfate, have been identified and characterized by several solid-state techniques. X-ray pow... Read More about Characterization of Polymorphs and Solvates of Terbutaline Sulfate.