Dielectric barrier plasma discharge exsolution of nanoparticles at room temperature and atmospheric pressure Dataset

The dataset that corresponds to the results reported in the paper are included within this record as an Excel file and with tabs corresponding to each figure. Additional results and raw data underlying this work (full set of microscopy images and size analysis and statistics, high resolution deconvoluted x-ray photoelectron spectra and control magnetic measurements) are available in the Supporting Information (in PDF format) or on request following instructions provided here. This work has been supported by EPSRC through the UK Catalysis Hub (EP/R027129/1) and the Emergent Nanomaterials-Critical Mass Initiative (EP/R023638/1, EP/R023921/1, EP/R023522/1, EP/R008841/1) as well as the Royal Society (IES\R2\212049). F.F. gratefully acknowledges support from the National Research Council of Italy (2020 STM program). I.S.M. acknowledges funding from the Royal Academy of Engineering through a Chair in Emerging Technologies Award entitled “Engineering Chemical Reactor Technologies for a Low-Carbon Energy Future” (Grant CiET1819\2\57). KK acknowledges funding from the Henry Royce Institute (EP/X527257/1)

ALDELE: All-Purpose Deep Learning Toolkits for Predicting the Biocatalytic Activities of Enzymes

A comprehensive Deep Learning Toolkits for predicting enzyme activities, the hotspot regions for enzyme engineering and substract scope for a specific enzyme biocatalys

Dataset for "Total synthesis of (+)-trichostatins A and C via the O-directed dialkylacetylene free radical hydrostannation reaction"

This is the dataset underpinning the connected thesis entitled ""Total synthesis of (+)-trichostatins A and C via the O-directed dialkylacetylene free radical hydrostannation reaction". Dataset embargoed until 31 December 2024

Dataset for "Catalytic and Photocatalytic water gas shift reaction (WGSR) using a continuous flow, gas phase reactor"

Dataset for published article: "Catalytic and Photocatalytic water gas shift reaction (WGSR) using a continuous flow, gas phase reactor" In this article a series of different M/TiO2 catalysts are prepared, where M = Au, Pt, Pd and Ag, with a 0.2 wt% loading, and tested for activity as catalysts and photocatalysts for the water gas shift reaction, WGSR, using a continuous flow, gas phase reactor. For both the thermal (dark) and photocatalytic (UV irradiated) WGSR the best catalyst/photocatalyst is Au/TiO2. The kinetics of the WGSR is studied as a function of reactor temperature, Au loading and concentrations of CO and H2O. Langmuir-Hinshelwood kinetics are observed for the photocatalytic WGSR with non-competitive adsorption of the CO and H2O, whereas those for the thermal WGSR fit a slightly more complex, previously reported, reaction mechanism. At 125 °C, with a 0.2 wt% loading, the Au/TiO2 photocatalysis of the WGSR is very efficient, with a formal quantum efficiency for 1/2H2 production of 57 %. The potential scale up of the relatively efficient photocatalytic WGSR is discussed briefly

Dataset for "Investigating the Mechanism and Origins of Selectivity in Palladium-Catalysed Carbene Insertion Cross-Coupling Reactions"

Dataset for "Investigating the Mechanism and Origins of Selectivity in Palladium-Catalysed Carbene Insertion Cross-Coupling Reactions" Abstract: The mechanism of palladium-catalysed carbene insertion cross-coupling reactions was studied by variable time normalisation analysis (VTNA), NMR spectroscopy, tandem eletrospray ionisation-mass spectrometry (ESI-MS), and density functional theory calculations. VTNA revealed a zero-order dependence on benzyl bromide and base, a first-order dependence on diazo substrate and Pd, and a negative first-order dependence on the PPh3 ligand. These results suggest rate determining carbene formation and the existence of an off-cycle bisphosphine turnover determining intermediate prior to this step. A time-adjusted same excess protocol showed that, while the catalytic cycle was stable, an induction period was present when the Pd:PPh3 ratio was greater than 1:3. NMR spectroscopic study revealed a large degree of phosphorous speciation, with control experiments allowing each species present to be identified. The turnover determining intermediate implicated during kinetic studies was identified, along with a second, η3-benzyl, turnover determining intermediate placed off the catalytic cycle after carbene insertion but prior to β-hydride elimination. ESI-MS of the reaction mixture was conducted, providing additional evidence for the existence of both turnover determining intermediates. Theoretical investigations suggest carbene insertion as the origin of selectivity, rather than β-hydride elimination as is generally assumed. Selectivity during carbene insertion was found to be governed by frontier molecular orbital interactions which heavily favour (E)-selectivity. Energy span and degree of TOF control analysis strongly support experimental observations and mechanistic rationale, validating theoretical work. Beyond defining aspects of the mechanism of palladium carbene insertion reactions, this study reveals that, when a pendant migrating group is present, carbene insertion is the selectivity determining step. These results can be used to rationalise unexpectedly high selectivities reported for similar reactions in the literature, suggesting this to be a general model for selectivity in palladium-catalysed carbene insertion reactions. File Contents: DFT 1) Excel worksheet containing extracted DFT energies 2) Associated Gaussian come and log files for geometry optimisation, single point energy (ecp2), and IRC calculations Experimental 1) Kinetics - Data for individual runs including excel sheets with processed data. Desciprtive metadata within each folder 2) NMR - Raw and processed NMR spectroscopic data 3) Mass Spec - Raw Mass Spec dat

Dataset for "Enabling High Throughput Kinetic Experimentation by Using Flow as a Differential Kinetic Technique"

Kinetic data is most commonly collected through the generation of time-series data under either batch or flow conditions. Currently, existing methods to generate kinetic data in flow collect integral data (concentration over time) only. Here, we report a method for the rapid and direct collection of differential kinetic data (direct measurement of rate) in flow by performing a series of instantaneous rate measurements on sequential small-scale reactions. This technique decouples the time required to generate a full kinetic profile from the time required for a reaction to reach completion, effectively enabling an approach towards high throughput kinetic experimentation. In addition, comparison of kinetic profiles constructed at different residence times allows the robustness of homogeneously catalysed reactions to be interrogated. This approach makes use of a segmented flow platform which was shown to quantitatively reproduce batch kinetic data. The proline mediated aldol reaction was chosen as a model reaction to perform a high throughput kinetic screen of 216 kinetic profiles in 90 hours, one every 25 minutes or 57 profiles per 24 hours, which would have taken an estimated continuous 3500 hours in batch, a significant increase in experimental throughput matched by an equal reduction in material consumption. File Contents: 1) Python files and jupyter notebooks required for SPKA 2) Excel files (.xlsx and .csv) containing SPKA profiles 3) IR raw data (Mettler Toledo .icir files as well as exported .txt files) 4) Agilent OpenLab HPLC sequence, method, and injector programme file

Dataset for "Chiral, sequence-definable folder-derived macrocycles"

Nature's oligomeric macromolecules have been a long-standing source of inspiration for chemists producing foldamers. Natural systems are frequently conformationally stabilised by macrocyclisation, yet this approach has been rarely adopted in the field of foldamer chemistry. Here we present a new class of chiral cyclic trimers and tetramers formed by macrocyclisation of open-chain foldamer precursors. Symmetrical products are obtained via a [2 + 2] self-assembly approach, while full sequence control is demonstrated through linear synthesis and cyclisation of an unsymmetrical trimer. Structural characterisation is achieved through a combined X-ray and DFT approach, which indicates the tetramers adopt a near-planar conformation, while the trimers adopt a shallow bowl-like shape. Finally, a proof-of-concept experiment is conducted to demonstrate the macrocycles' capacity for cation binding. File Contents: 1) Excel worksheet containing extracted energies 2) Associated Gaussian com and log files for geometry optimisation and single point energy (ecp2) calculations Files have been split into separate folders for the trimer and fourmer with individual folders for each R group

Dataset for "Water oxidation by P25 TiO2 photoanodes in acidic solution"

Dataset for "Water oxidation by P25 TiO2 photoanodes in acidic solution

Study of Association of Novel Zwitterionic Materials in Aqeous Solution for Energy Application

Abstract: New polyionic zwiterionic salts have been developed that show extreme hydrophilicity, offering potential to form microsegregated structures in the presence of water. In these studies, we aim to study the effects of increasing the separation between functional groups in these new materials on their hydration structure in solution help guide the development of new polyionic materials with strong high hydration characteristics, as polymer moderators for proton conducting polymers for fuel cell energy applications. Principal Investigator: Professor John Holbrey Local Contact: Dr Sabrina Gaertner Experimenter: Dr Marijana Blesic Experimenter: Dr Oliver Hammond Experimenter: Dr Leila Moura DOI: 10.5286/ISIS.E.RB1910403 ISIS Experiment Number: RB1910403 publisher: STFC ISIS Neutron and Muon Sourc

Dataset for "Atropselective synthesis of N-aryl pyridones via dynamic kinetic resolution enabled by noncovalent interactions"

The dynamic kinetic resolution of C–N atropisomeric pyridones was achieved via asymmetric phase-transfer catalysis, exploiting a rotational barrier-lowering hydrogen bond in the starting materials. X-ray and NMR experiments revealed the presence of a barrier-raising ground state CH⋯π interaction in the product, supported by DFT calculations. A co-crystal of the quinidine-derived phase-transfer catalyst and substrate reveals key substrate–catalyst non-covalent interactions. File Contents: 1) Excel worksheet containing extracted energies 2) Associated Gaussian com and log files for geometry optimisation and single point energy (ecp2) calculations Files have been split into separate folders for each R group