All Outputs (3405)

Effect of Structural Fe Reduction on Water Sorption by Swelling and Non-Swelling Clay Minerals (2022)
Journal Article
Vasilopanagos, C., Carteret, C., Hillier, S., Neumann, A., Brooksbank, H. J., & Greenwell, H. C. (2022). Effect of Structural Fe Reduction on Water Sorption by Swelling and Non-Swelling Clay Minerals. Minerals, 12(4), Article 453. https://doi.org/10.3390/min12040453

Ferruginous clay minerals in saturated soils and within hydrocarbon deposits often exist in a reduced state. Upon introduction of dissolved oxygen, or other oxidants, the clay minerals oxidise and changes in mineral surface charge and sorption capaci... Read More about Effect of Structural Fe Reduction on Water Sorption by Swelling and Non-Swelling Clay Minerals.

Photoelectron imaging of PtI2− and its PtI− photodissociation product (2022)
Journal Article
Gibbard, J. A., & Verlet, J. R. (2022). Photoelectron imaging of PtI2− and its PtI− photodissociation product. The Journal of Chemical Physics, 156(13), https://doi.org/10.1063/5.0085610

The photoelectron imaging of PtI2− is presented over photon energies ranging from hν = 3.2 to 4.5 eV. The electron affinity of PtI2 is found to be 3.4 ± 0.1 eV, and the photoelectron spectrum contains three distinct peaks corresponding to three low-l... Read More about Photoelectron imaging of PtI2− and its PtI− photodissociation product.

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.

Resolving alternative structure determinations of indapamide using 13C solid-state NMR​ (2022)
Journal Article
Evans, C. L., Evans, I. R., & Hodgkinson, P. (2022). Resolving alternative structure determinations of indapamide using 13C solid-state NMR​. Chemical Communications, 58(30), 4767-4770. https://doi.org/10.1039/d1cc06256e

The conflict between alternative crystal structures in the Cambridge Structural Database for the diuretic drug indapamide hemihydrate (IND) has been resolved with the aid of 13C solid-state NMR. IND is seen to contain multiple distinct molecules in t... Read More about Resolving alternative structure determinations of indapamide using 13C solid-state NMR​.

Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials (2022)
Journal Article
Fuller, C. A., Murrell, J. I., Blom, D. A., Vogt, T., Zhang, W., Halasyamani, P. S., …Evans, J. S. (2022). Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials. Chemistry of Materials, 34(7), 3185-3196. https://doi.org/10.1021/acs.chemmater.1c04372

We report the synthesis, structural characterization, oxide ion and proton conductivities of the perovskite-related Ba3–xSrxYGa2O7.5 family. Single-phase samples are prepared for 0  x  3 and show a complex structural evolution from P2/c to C2 space... Read More about Oxide ion conductivity, proton conductivity and phase transitions in perovskite-derived Ba3–xSrxYGa2O7.5 0  x  3 materials.

Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter (2022)
Journal Article
Cardeynaels, T., Etherington, M. K., Paredis, S., Batsanov, A. S., Deckers, J., Stavrou, K., …Maes, W. (2022). Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter. Journal of Materials Chemistry C Materials for optical and electronic devices, 10(15), https://doi.org/10.1039/d1tc04913e

Colour purity and stability in multi-donor thermally activated delayed fluorescence (TADF) emitters has significant implications for commercial organic light-emitting diode (OLED) design. The formation of emissive dimer states in the well-known 1,2,3... Read More about Dominant dimer emission provides colour stability for red thermally activated delayed fluorescence emitter.

All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality (2022)
Journal Article
Yu, G., & Wilson, M. R. (2022). All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality. Soft Matter, 18(15), 3087-3096. https://doi.org/10.1039/d2sm00291d

The liquid crystal dimer 1,7-bis-4-(4′-cyanobiphenyl)heptane (CB7CB) is known to exhibit a nematic–nematic phase transition, with the lower temperature phase identified as the twist-bend nematic (NTB) phase. Despite the achiral nature of the mesogen,... Read More about All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality.

Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies (2022)
Journal Article
Tinivella, A., Pinzi, L., Gambacorta, G., Baxendale, I., & Rastelli, G. (2022). Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies. F1000Research, 11, https://doi.org/10.12688/f1000research.109017.2

Background: Drug repurposing is an alternative strategy to traditional drug discovery that aims at predicting new uses for already existing drugs or clinical candidates. Drug repurposing has many advantages over traditional drug development, such as... Read More about Identification of potential biological targets of oxindole scaffolds via in silico repositioning strategies.

Double-deconvolution method for the separation of thermalised emissions from chromium-doped lanthanum gallate and its potential in luminescence-based thermometry (2022)
Journal Article
Mullins, A. L., Ćirić, A., Ristić, Z., Williams, J. G., Radosavljević Evans, I., & Dramićanin, M. D. (2022). Double-deconvolution method for the separation of thermalised emissions from chromium-doped lanthanum gallate and its potential in luminescence-based thermometry. Journal of Luminescence, 246, https://doi.org/10.1016/j.jlumin.2022.118847

A series of LaGa1–xO3:Cr3+x phosphors (x = 0.002, 0.005, 0.01, 0.02, 0.04) were synthesised by solid-state reaction and structurally characterised by Rietveld refinement from powder X-ray diffraction data. Amongst the five compounds, that with x = 0.... Read More about Double-deconvolution method for the separation of thermalised emissions from chromium-doped lanthanum gallate and its potential in luminescence-based thermometry.

Enantiopure and racemic radical-cation salts of B(mandelate)2− and B(2-chloromandelate)2− anions with BEDT-TTF (2022)
Journal Article
Blundell, T. J., Lopez, J. R., Sneade, K., Wallis, J. D., Akutsu, H., Nakazawa, Y., …Martin, L. (2022). Enantiopure and racemic radical-cation salts of B(mandelate)2− and B(2-chloromandelate)2− anions with BEDT-TTF. Dalton Transactions, 51(12), 4843-4852. https://doi.org/10.1039/d2dt00024e

We report the first examples of radical-cation salts of BEDT-TTF with spiroborate anions [B(mandelate)2]− and [B(2-chloromandelate)2]−, synthesized from either enantiopure or racemic bidentate mandelate or chloromandelate ligands. In the salts prepar... Read More about Enantiopure and racemic radical-cation salts of B(mandelate)2− and B(2-chloromandelate)2− anions with BEDT-TTF.

Characterization of crystalline and amorphous forms of irbesartan by multi-nuclear solid-state NMR (2022)
Journal Article
Skotnicki, M., & Hodgkinson, P. (2022). Characterization of crystalline and amorphous forms of irbesartan by multi-nuclear solid-state NMR. Solid State Nuclear Magnetic Resonance, 118, https://doi.org/10.1016/j.ssnmr.2022.101783

Irbesartan (IRB) is an antihypertensive drug which exhibits the rare phenomenon of desmotropy; its 1H- and 2H- tetrazole tautomers can be isolated as distinct crystalline forms. The crystalline forms of IRB are poorly soluble, hence the amorphous for... Read More about Characterization of crystalline and amorphous forms of irbesartan by multi-nuclear solid-state NMR.

A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2 (2022)
Journal Article
Berlie, A., Terry, I., Szablewski, M., Telling, M., Apperley, D., Hodgkinson, P., & Zeller, D. (2022). A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2. Physical Chemistry Chemical Physics, 24(12), 7481-7492. https://doi.org/10.1039/d2cp00142j

With rising interest in organic-based functional materials, it is important to understand the nature of magnetic and electrical transitions within these types of systems. One intriguing material is triethylammonium bis-7,7,8,8-tetracyanoquinodimethan... Read More about A study of the dynamics and structure of the dielectric anomaly within the molecular solid TEA(TCNQ)2.

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.

Thermoelectric properties of organic thin films enhanced by π–π stacking (2022)
Journal Article
Wang, X., Sangtarash, S., Lamantia, A., Dekkiche, H., Forcieri, L., Kolosov, O. V., …Robinson, B. J. (2022). Thermoelectric properties of organic thin films enhanced by π–π stacking. JPhys Energy, 4(2), https://doi.org/10.1088/2515-7655/ac55a3

Thin films comprising synthetically robust, scalable molecules have been shown to have major potential for thermoelectric energy harvesting. Previous studies of molecular thin-films have tended to focus on massively parallel arrays of discrete but id... Read More about Thermoelectric properties of organic thin films enhanced by π–π stacking.

Absolute measurements of state-to-state rotational energy transfer between CO and H2 at interstellar temperatures (2022)
Journal Article
Labiad, H., Fournier, M., Mertens, L. A., Faure, A., Carty, D., Stoecklin, T., …Sims, I. R. (2022). Absolute measurements of state-to-state rotational energy transfer between CO and H2 at interstellar temperatures. Physical Review A, 105(2), Article L020802. https://doi.org/10.1103/physreva.105.l020802

Experimental measurements and theoretical calculations of state-to-state rate coefficients for rotational energy transfer of CO in collision with H2 are reported at the very low temperatures prevailing in dense interstellar clouds (5–20 K). Detailed... Read More about Absolute measurements of state-to-state rotational energy transfer between CO and H2 at interstellar temperatures.

Continuous-Flow Hofmann Rearrangement Using Trichloroisocyanuric Acid for the Preparation of 2-Benzoxazolinone (2022)
Journal Article
Gambacorta, G., & Baxendale, I. R. (2022). Continuous-Flow Hofmann Rearrangement Using Trichloroisocyanuric Acid for the Preparation of 2-Benzoxazolinone. Organic Process Research and Development, 26, 422-430. https://doi.org/10.1021/acs.oprd.1c00440

A continuous-flow preparation of 2-benzoxazolinone via the Hofmann rearrangement of salicylamide has been implemented employing trichloroisocyanuric acid as the stable and atom-economic chlorinating agent. The system was optimized to avoid solid accu... Read More about Continuous-Flow Hofmann Rearrangement Using Trichloroisocyanuric Acid for the Preparation of 2-Benzoxazolinone.

Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron (2022)
Journal Article
Clarke, C. J., Gibbard, J. A., Hutton, L., Verlet, J. R., & Curchod, B. F. (2022). Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron. Nature Communications, 13(1), Article 937. https://doi.org/10.1038/s41467-022-28582-4

The photochemistry of pyruvic acid has attracted much scientific interest because it is believed to play critical roles in atmospheric chemistry. However, under most atmospherically relevant conditions, pyruvic acid deprotonates to form its conjugate... Read More about Photochemistry of the pyruvate anion produces CO2, CO, CH3–, CH3, and a low energy electron.

A Hückel Model for the Excited-State Dynamics of a Protein Chromophore Developed Using Photoelectron Imaging (2022)
Journal Article
Anstöter, C. S., & Verlet, J. R. (2022). A Hückel Model for the Excited-State Dynamics of a Protein Chromophore Developed Using Photoelectron Imaging. Accounts of Chemical Research, 55(9), 1205-1213. https://doi.org/10.1021/acs.accounts.1c00780

Chemistry can be described as the movement of nuclei within molecules and the concomitant instantaneous change in electronic structure. This idea underpins the central chemical concepts of potential energy surfaces and reaction coordinates. To experi... Read More about A Hückel Model for the Excited-State Dynamics of a Protein Chromophore Developed Using Photoelectron Imaging.

Lanthanide luminescence from supramolecular hydrogels consisting of bio-conjugated picolinic-acid-based guanosine quadruplexes (2022)
Journal Article
Kotova, O., O’Reilly, C., Barwich, S. T., Mackenzie, L. E., Lynes, A. D., Savyasachi, A. J., …Gunnlaugsson, T. (2022). Lanthanide luminescence from supramolecular hydrogels consisting of bio-conjugated picolinic-acid-based guanosine quadruplexes. Chem, https://doi.org/10.1016/j.chempr.2022.01.015

The formation of bio-inspired healable lanthanide luminescent hydrogels is detailed. These materials are composed of K(I)-stabilized guanosine quadruplexes (G4) that were bio-conjugated to mannose-derived picolinic acid ligand 1 using boric acid chem... Read More about Lanthanide luminescence from supramolecular hydrogels consisting of bio-conjugated picolinic-acid-based guanosine quadruplexes.

A photochemical reaction in different theoretical representations (2022)
Journal Article
Ibele, L. M., Curchod, B. F., & Agostini, F. (2022). A photochemical reaction in different theoretical representations. The Journal of Physical Chemistry A, 126(7), 1263-1281. https://doi.org/10.1021/acs.jpca.1c09604

The Born–Oppenheimer picture has forged our representation and interpretation of photochemical processes, from photoexcitation down to the passage through a conical intersection, a funnel connecting different electronic states. In this work, we analy... Read More about A photochemical reaction in different theoretical representations.