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A guide to bullvalene stereodynamics † (2024)
Journal Article
Ives, R. A., Maturi, W., Gill, M. T., Rankine, C., & McGonigal, P. R. (online). A guide to bullvalene stereodynamics †. Chemical Science, https://doi.org/10.1039/d4sc03700f

Here, we analyze the stereodynamic properties of bullvalenes using principal moments of inertia and exit vector plots to draw comparisons with commonly used ring systems in medicinal chemistry. To aid analyses, we first classify (i) the four elementa... Read More about A guide to bullvalene stereodynamics †.

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 †.

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.

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.

Supramolecular Repair of Hydration Lubrication Surfaces (2021)
Journal Article
Wang, Y., Sun, Y., Avestro, A.-J., McGonigal, P., & Zhang, H. (2022). Supramolecular Repair of Hydration Lubrication Surfaces. Chem, 8(2), 480-493. https://doi.org/10.1016/j.chempr.2021.11.001

Although advances in coating technologies have allowed us to match—or even exceed—the lubricity of Nature’s low-friction surfaces, the performance of synthetic materials inevitably diminish over time as the surfaces are worn and damaged by irreversib... Read More about Supramolecular Repair of Hydration Lubrication Surfaces.

Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters (2020)
Journal Article
Salah, L., Etherington, M., Shuaib, A., Danos, A., Nazeer, A., Ghazal, B., Prlj, A., Turley, A., Mallick, A., McGonigal, P., Curchod, B., Monkman, A., & Makhseed, S. (2021). Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters. Journal of Materials Chemistry C Materials for optical and electronic devices, 9(1), 189-198. https://doi.org/10.1039/d0tc04222f

Ideal emitters for organic light-emitting diodes (OLEDs) are capable of efficiently harvesting non-emissive triplet states, have high colour stabilities, and possess high photoluminescence quantum yields (PLQYs). Maintaining colour stability and PLQY... Read More about Suppressing Dimer Formation by Increasing Conformational Freedom in Multi-Carbazole Thermally Activated Delayed Fluorescence Emitters.

Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes (2020)
Journal Article
Hussein, B., Shakeel, Z., Turley, A., Bismillah, A., Wolfstadt, K., Pia, J., Pilkington, M., McGonigal, P., & Adler, M. (2020). Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes. Inorganic Chemistry, 59(18), 13533-13541. https://doi.org/10.1021/acs.inorgchem.0c01891

Porphyrins are cornerstone functional materials that are useful in a wide variety of settings, ranging from molecular electronics to biology and medicine. Their applications are often hindered, however, by poor solubilities that result from their ext... Read More about Control of Porphyrin Planarity and Aggregation by Covalent Capping: Bissilyloxy Porphyrin Silanes.

Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield (2020)
Journal Article
Turley, A., Danos, A., Prlj, A., Monkman, A., Curchod, B., McGonigal, P., & Etherington, M. (2020). Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield. Chemical Science, 11(27), 6990-6995. https://doi.org/10.1039/d0sc02460k

Charge transfer in organic fluorophores is a fundamental photophysical process that can be either beneficial, e.g., facilitating thermally activated delayed fluorescence, or detrimental, e.g., mediating emission quenching. N-Alkylation is shown to pr... Read More about Modulation of Charge Transfer by N-Alkylation to Control Photoluminescence Energy and Quantum Yield.

Clusterization-triggered emission: Uncommon luminescence from common materials (2020)
Journal Article
Zhang, H., Zhao, Z., McGonigal, P. R., Ye, R., Liu, S., Lam, J. W., Kwok, R. T., Yuan, W. Z., Xie, J., Rogach, A. L., & Tang, B. Z. (2020). Clusterization-triggered emission: Uncommon luminescence from common materials. Materials Today, 32, 275-292. https://doi.org/10.1016/j.mattod.2019.08.010

π-Conjugated chromophores have been investigated for many years and successful theoretical models have been developed to explain their photophysical properties. However, materials have appeared sporadically that do not fit within these existing model... Read More about Clusterization-triggered emission: Uncommon luminescence from common materials.

Shapeshifting molecules: The story so far and the shape of things to come (2019)
Journal Article
Bismillah, A., Chapin, B., Hussein, B., & McGonigal, P. (2020). Shapeshifting molecules: The story so far and the shape of things to come. Chemical Science, 11(2), 324-332. https://doi.org/10.1039/c9sc05482k

Shapeshifting molecules exhibit rapid constitutional dynamics while remaining stable, isolable molecules, making them promising artificial scaffolds from which to explore complex biological systems and create new functional materials. However, their... Read More about Shapeshifting molecules: The story so far and the shape of things to come.

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.

Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials (2019)
Journal Article
Etherington, M. K., Kukhta, N. A., Higginbotham, H. F., Danos, A., Bismillah, A. N., Graves, D. R., McGonigal, P. R., Haase, N., Morherr, A., Batsanov, A. S., Pflumm, C., Bhalla, V., Bryce, M. R., & Monkman, A. P. (2019). Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials. Journal of Physical Chemistry C, 123(17), 11109-11117. https://doi.org/10.1021/acs.jpcc.9b01458

We expose significant changes in emission color of carbazole-based thermally activated delayed fluorescence (TADF) emitters that arise through the presence of persistent dimer states in thin films and organic light-emitting diodes(OLEDs). Direct phot... Read More about Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.

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.

Long Starphene Single Molecule NOR Boolean Logic Gate (2018)
Journal Article
Soe, W., Manzano, C., de Mendoza, P., McGonigal, P., Echavarren, A., & Joachim, C. (2018). Long Starphene Single Molecule NOR Boolean Logic Gate. Surface Science, 678, 163-168. https://doi.org/10.1016/j.susc.2018.04.020

Using a low temperature scanning tunneling microscope (LT-UHV-STM), local electronic tunneling spectroscopy and differential conductance mapping are performed to investigate how by extending one phenyl more each branch of the conjugated board of a tr... Read More about Long Starphene Single Molecule NOR Boolean Logic Gate.

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.