46 Works

One-pot conversion of allylic alcohols to a-methyl ketones via iron-catalyzed isomerization-methylation

Daniel E Latham, Kurt Polidano & Louis C Morrill
A one-pot iron-catalyzed conversion of allylic alcohols to a-methyl ketones has been developed. This isomerization-methylation strategy utilized a (cyclopentadienone)iron(0) carbonyl complex as precatalyst and methanol as the C1 source. A diverse range of allylic alcohols undergo isomerization-methylation to form a-methyl ketones in good isolated yields (up to 84% isolated yield). Analysis of reaction products from this methodology resulted in the following data: 1H, 19F and 13C NMR raw data files IR spectra High resolution mass...

B(C6F5)3-Catalyzed Direct C3 Alkylation of Indoles and Oxindoles - data

Shyam Basak, Ana Alvarez-Montoya, Laura Winfrey, Rebecca L Melen, Louis C Morrill & Alexander P Pulis
The direct C3 alkylation of indoles and oxindoles is a challenging transformation and only a few direct methods exist. Utilizing the underexplored ability of triaryl boranes to mediate the heterolytic cleavage of α-nitrogen C–H bonds in amines, we have developed a catalytic approach for the direct C3 alkylation of a wide range of indoles and oxindoles using amine based alkylating agents. We also employed this borane-catalyzed strategy in an alkylation-ring opening cascade. Analysis of reaction...

Grain size data from rock deformation experiments on chlorite, epidote, and amphibole-rich samples

Ake Fagereng & Matt J Ikari
Laboratory shearing experiments were conducted on samples of chlorite schist, epidotite, and a hornblende-rich amphibolite. The samples were powdered to a starting grain size of < 125 µm before experiments were started. The experiments were conducted at room temperature, under fluid-saturated conditions and an applied normal stress of 10 MPa in a single-direct shear device at Marum Research Faculty at the University of Bremen, Germany. This apparatus induces planar shear by displacing the plates relative...

Structure-property-reactivity studies on dithiaphospholes - data

Rebecca Melen & Darren Ould
The reaction of either toluene-3,4-dithiol or benzene dithiol with phosphorus(III) trihalides generate the corresponding benzo-fused 1,3,2-dithiaphospholes, RC6H3S2PX (R = Me (1), R = H (2); X = Cl, Br, I). The P-chloro-dithiaphospholes undergo: (a) halogen abstraction reactions with Lewis acids forming phosphenium cations; (b) substitution with LiHMDS base and; (c) reduction chemistry with sodium metal to generate the P-P -bonded dimer, (RC6H3S2P)2. Reduction catalysis of aldehydes with pinacolborane using dithiaphospholes is compared with their dioxaphosphole...

Development and testing of vascular networks for self-healing cementitious materials - data

Robert E Davies, Diane R Gardner & Anthony D Jefferson
This dataset contains the test results from self-healing of cementitious materials containing vascular networks. The vascular networks were formed via linear interconnecting hollow channels filled with healing agents. The samples size range from 255mm to 1m in length. Two healing agents used in this study, cyanoacrylate (CA) and sodium silicate (SS). The files correspond to: i) Channel and connection design images. ii) Parametric study on capillary rise and surface coverage of SS healing agent in...

Surface phase metastability during Langmuir evaporation: dataset

Kennet Hannikainen, Daniel Gomez, Juan Pereiro, Yuran R Niu & David E Jesson
We have directly imaged the spontaneous formation of metastable surface phase domains on GaAs(001) during Langmuir evaporation. Eventually, these metastable phases transform to the thermodynamically stable parent phase, producing a dynamic phase coexistence with a temperature dependent, time-averaged coverage. Monte Carlo simulations are used to identify the key kinetic processes and investigate the interplay between phase metastability and evolving surface morphology. This is used to explain the measured temperature dependence of the time-averaged coverage. Data...

Polymorphism of L-Tryptophan: data

Okba Al Rahal, Colan E Hughes, P Andrew Williams, Andrew J Logsdail, Yael Diskin-Posner & Kenneth D M Harris
A new polymorph of L‑tryptophan has been prepared by crystallization from the gas phase, with structure determination carried out directly from powder XRD data augmented by periodic DFT-D calculations. The new polymorph (denoted β) and the previously reported polymorph (denoted α) are both based on alternating hydrophilic and hydrophobic layers, but with substantially different hydrogen-bonding arrangements. The β polymorph exhibits the energetically favourable L2-L2 hydrogen-bonding arrangement, which is unprecedented for amino acids with aromatic side-chains;...

Scanning electron microscopy, atomic and magnetic force microscopy, and simulation data of a single nickel nanowire

Joseph W Askey, Matthew O Hunt, Wolfgang W Langbein & Sam Ladak
A single nickel nanowire has been characterised using 3 experimental techniques. Scanning electron microscope (SEM) data folder contains a single .TIFF image of a fallen nickel nanowire, where the title refers to the name of the sample. Atomic and magnetic force micrscope (AFM and MFM) data folder contains raw output data where titles refer to the name of the sample (181017JA) and the magnetic field applied (eg 0mT), from software Nanoscope 5, these can be...

Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data

Christopher Faulkner, David Santos-Carballal, David F Plant & Nora H De Leeuw
The data here provides the raw data for the calculations of radial distribution functions, hydrogen bond analysis, lateral lipid diffusion and lipid tail order parameters. This raw data was generated using tools from the CPPTRAJ analysis package which is freely available with the AmberTools program (https://ambermd.org/AmberTools.php). The data presented here shows how two drug molecules (propofol and fentanyl) alter the physical and mechanical properties of DOPC and DPPC lipid bilayers, and for the first time,...

Raw data for \"Adipic acid formation from cyclohexanediol using platinum and vanadium catalysts: Elucidating the role of homogeneous vanadium species\"

Owen Rogers, Samuel D Pattisson, Rebecca V Engel, Robert L Jenkins, Keith Whiston, Stuart H Taylor & Graham J Hutchings
Raw data files for HPLC analysis includes pdf files for reactions. Peaks corresponding to compounds are obtained from DAD or RI signals. Data is separeted into 5 columns for peak number, retention time (min), peak width (min), peak area (AU), peak height (AU) and area percentage. Raw data for XRD analysis contains data is an asc file. This data contains 3 columns with the first column corresponding to 2theta (degrees). The second column is the...

Simulating the self-healing processes of an autonomic cementitious material system - data

Anthony D Jefferson & Brubeck L Freeman
The behaviour of autonomic self-healing cementitious materials (SHCM) depends on a set of interacting mechanical, chemical and transport processes. This dataset contains data corresponding to a new numerical model, applicable to autonomic self-healing systems in which embedded channels or vascular networks are employed to supply the healing agent. The model simulates each of the physical processes in turn using a set of component models, including a damage-healing model that allows for simultaneous cracking and healing,...

Pyrrhotite Characterisation and Catalytic Testing Data

Claire Mitchell, Umberto Terranova, Andrew Beale, David J Morgan, Nora H De Leeuw & Meenakshisundaram Sankar
Catalytic data describing the production of formate from the hydrogenation of CO2 using iron sulphide catalysts prepared with different heat treatments under a range of reaction conditions. Catalyst characterisation of iron sulphide materials include XRD analysis and Raman spectroscopy, giving an understanding of the pyrrhotite phase and crystallinity. XPS analysis gains understanding of the iron and sulphur species, and how sulphide and oxide species change under thermal oxidation. XAS analysis employed is vital to gain...

Radical Reactivity of Frustrated Lewis Pairs with Diaryl Esters - data

Yashar Soltani, Ayan Dasgupta, Theodore A Gazis, Darren M C Ould, Emma Richards, Ben Slater, Katarina Stefkova, Vladimir Y Vladimirov, Lewis C Wilkins, Darren Willcox & Rebecca Melen
Here we report the reaction of diaryl substituted esters with frustrated Lewis pairs. Interestingly this results in divergent pathways, one whereby the diaryl moiety is stabilized by the Lewis basic phosphine or the alternative pathway, wherein a single-electron transfer process occurs generating the [Mes3P]+·/[C(H)Ar2]· radical ion pair. The latter species undergoes a homocoupling reaction to yield tetraphenylethane derivatives. In the presence of olefins, this reactivity can be harnessed through an sp2-sp3 C–C heterocoupling reaction to...

1,3-Carboboration of iodonium ylides

Theodore A Gazis, Bayan A J Mohajeri Thaker, Darren Willcox, Darren M C Ould, Jan Wenz, Jeremy M Rawson, Michael S Hill, Thomas Wirth & Rebecca L Melen
Herein, we disclose the utilisation of iodonium ylides to access a range of boron dienolates. Heating of acyclic iodonium ylides in the presence of different aryl boranes leads to the formation of rare 1,3-carboboration products. This methodology could not be expanded to cyclic iodonium ylides which instead formed a Lewis acid–base adduct. Products proved to be remarkably stable under a wide range of conditions allowing for their long term storage. The data included consists of...

Iron-Catalyzed Borrowing-Hydrogen β-C(sp3)-Methylation of Alcohols

Kurt Polidano & Louis C Morrill

Thick adherent diamond films on AlN with low thermal barrier resistance - data

Soumen Mandal, Chao Yuan, Fabien Massabuau, James W Pomeroy, Jerome Cuenca, Henry A Bland, Evan L Thomas, David Wallis, Tim Batten, Rachel Oliver, Martin Kuball & Oliver A Williams
This dataset is the study of thick adherent diamond layers on AlN. The txt files can be opened and analysed using any plotting software. The work describes growth of >100μm thick diamond layer adherent on aluminium nitride. While thick films failed to adhere on untreated AlN films, hydrogen/nitrogen plasma treated AlN films retained the thick diamond layers. Clear differences in zeta potential measurement confirms the surface modification due to hydrogen/nitrogen plasma treatment. Areal Raman maps...

A novel dual mode X-band EPR resonator for rapid in situ microwave heating - data

Andrea Folli, Heungjae Choi, Michael Barter, Jaafar Harari, Emma Richards, Grace Wagstaffe, Daniel Slocombe, Adrian Porch & Damien Murphy
The present dataset contains the electron paramagnetic resonance (EPR) spectra of a sodium dodecyl sulphate micelle spin-labelled with 16-doxyl stearic acid methyl ester and of a Cu(II) acetylacetonate complex recorded at room temperature and under the influence of a second MW radiation at 6.1GHz which caused the temperature of the samples to raise to 58 degrees celsius in the case of the spin-labelled micelle and 56 degrees celsius in the case of the Cu complex....

Quantitative Optical Microspectroscopy, Electron Microscopy, and Modelling of Individual Silver Nanocubes Reveals Surface Compositional Changes at the Nanoscale - data

Yisu Wang, Attilio Zilli, Zoltan Sztranyovszky, Wolfgang W Langbein & Paola Borri
This dataset, provided as a single zip archive, contains data related to the article: "Quantitative Optical Microspectroscopy, Electron Microscopy, and Modelling of Individual Silver Nanocubes Reveals Surface Compositional Changes at the Nanoscale", Nanoscale Advances 2020 (DOI: 10.1039/D0NA00059K). This work reports (i) a sample preparation methodology which allows correlating transmission electron microscopy (TEM) and optical micro-spectroscopy performed in different dielectric environments on a single nano-object; and (ii) an analysis method, applicable to a broad range of...

Probing the structure of Copper(II)-Casiopeina type coordination complexes [Cu(O-O)(N-N)]+ by EPR and ENDOR Spectroscopy - data

Andrea Folli, Nadine Ritterskamp, Emma Richards, James A Platts & Damien M Murphy
The present dataset contains the electron paramagnetic resonance (EPR) spectra as well as the 1H and 14N Electron Nuclear Double Resonance (ENDOR) spectra of a series of casiopeinas coordination compounds, i.e. a class of mixed chelate, cationic copper complexes which have well known antineoplastic properties. This magnetic spectroscopic investigation was conducted to evaluate the structural and electronic perturbations induced by differently extended ligands. The EPR spectra contained in this dataset were recorded at three different...

The role of growth directors in controlling the morphology of hematite nanorods - data

Philip R Davies, Josh A Davies, Meenakshisundaram Sankar, Shaoliang Guan, Christopher J Allender & Jenna L Bowen
Experimental data used to understand the control of the growth of hematite nanoparticles from iron chloride solutions under hydrothermal conditions in the presence of two different structure promoters. Data refers to a range of both structural and spectroscopic techniques including photo induced force microscopy (PiFM) , XPS, XRD & FTIR.

Triarylborane Catalysed N-Alkylation of Amines with Aryl Esters - data

Valeria Nori, Ayan Dasgupta, Rasool Babaahmadi, Armando Carlone, Alireza Ariafard & Rebecca L Melen
The ability of halogenated triarylboranes to accept a lone pair of electrons from donor substrates renders them excellent Lewis acids which can be exploited as a powerful tool in organic synthesis. Tris(pentafluorophenyl)borane has successfully demonstrated its ability to act as a metal-free catalyst for an ever-increasing range of organic transformations. Herein we report the N-alkylation reactions of a wide variety of amine substrates including diarylamines, N-methylphenyl amines, carbazoles, 1H-indoles, and 1H-pyrroles with aryl esters using...

Faraday-cage-assisted etching of suspended gallium nitride nanostructures - data

Angela Sobiesierski, Saleem Shabbir, Stuart Thomas, Daryl Beggs & Anthony Bennett
1. (a) Schematic of the cross section of the etch chamber containing the Faraday cage, with the GaN samples at its center, (b) schematic showing how ions directed at steep angles θ cause the characteristic undercut profile, (c) the plot of the predicted etch angles ϕ and θ, (d) a photograph of the triangular Faraday cage with a UK ten-pence coin for scale (diameter 24.5 mm), and (e) a scanning electron micrograph of a cleaved...

Expedient Organocatalytic Aza-Morita-Baylis-Hillman Reaction Through Ball-Milling - data

Duncan L Browne & Matthew Williams
A ball-milling enabled tertiary amine catalysed aza-Morita-Baylis-Hillman reaction is reported. The reaction process does not require solvent, has significantly shorter reaction times than previous methods, and is reported on a range of imines and acrylate Michael acceptors across more than 25 examples. A 12-fold scaled-up example is also reported as well as experimental comparisons to solution based experiments and neat-stirred reactions included. Analysis of reaction products from this methodology resulted in the following data: 1H,...

Lipid bilayer thickness measured by quantitative DIC reveals phase transitions and effects of substrate hydrophilicity - data

David C Regan, Joseph M Williams, Paola Borri & Wolfgang W Langbein

Interaction of H2O with the platinum Pt (001), (011) and (111) surfaces: a density functional theory study with long-range dispersion corrections - data

Marietjie J Ungerer, David Santos-Carballal, Abdelaziz Cadi-Essadek, Cornelia G C E Van Sittert & Nora H De Leeuw
Density functional theory (DFT) calculations were used with long-range dispersion corrections to study the interaction of H2O with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards H2O is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces, adsorption energy for H2O on the surfaces, the thermodynamic effect of H2O on Pt...

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