Dr Dmitry Yufit's Outputs (52)

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., Skabara, 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., Curchod, B., Etherington., M., & 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., Duan, Z., Tyler, A. R., Waddell, P. G., Hall, M. J., Probert, M. R., Smith, A. D., & 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., Mulvee, M. T., Edkins, K., McCabe, J. F., Berry, D. J., Probert, M. R., & 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.

Enantioselective synthesis of ammonium cations (2021)
Journal Article
Walsh, M. P., Phelps, J. M., Lennon, M. E., Yufit, D. S., & Kitching, M. O. (2021). Enantioselective synthesis of ammonium cations. Nature, 597(7874), 70-76. https://doi.org/10.1038/s41586-021-03735-5

Control of molecular chirality is a fundamental challenge in organic synthesis. Whereas methods to construct carbon stereocentres enantioselectively are well established, routes to synthesize enriched heteroatomic stereocentres have garnered less att... Read More about Enantioselective synthesis of ammonium cations.

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.-Q., & 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., Etherington, M., Yufit, D., McGonigal, P., Gražulevičius, J., & 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., Sobolev, A. N., & 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.