35 Works

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...

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...

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...

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...

Manganese-Catalyzed One-Pot Conversion of Nitroarenes into N-Methylarylamines Using Methanol - data

Benjamin G Reed-Berendt, Nicolas Mast & Louis C Morrill
A manganese-catalyzed one-pot conversion of nitroarenes into N-methylarylamines has been developed. This transfer hydrogenation method employs a well-defined bench stable Mn PN3P pincer precatalyst in combination with methanol as both the reductant and the C1 source. A selection of commercially available nitroarenes was converted into N-methylarylamines in synthetically useful yields. 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...

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...

Shedding new light on the integrity of gold nanoparticle-fluorophore conjugates for cell biology with four-wave-mixing microscopy - dataset

Naya Giannakopoulou, Joseph B Williams, Paul R Moody, Edward J Sayers, Johannes P Magnusson, Iestyn Pope, Lukas Payne, Cameron Alexander, Arwyn T Jones, Wolfgang W Langbein, Peter D Watson & Paola Borri
This is a cross-disciplinary work at the physics/life science interface which addresses an important question in the use of gold nanoparticles (AuNPs) conjugated to fluorescent molecules for cell biology, namely whether the fluorophore is a faithful reporter of the nanoparticle location. AuNPs are among the most widely investigated systems in nano-medicine research for applications in intracellular imaging and sensing, drug delivery and photothermal therapy, owing to their small sizes, biocompatibility, ease of surface functionalisation and...

Mapping the Surface Phase Diagram of GaAs(001) using Droplet Epitaxy - data

Juan Pereiro, Kennet Hannikainen, David E Jesson, Yuran R Niu & Daniel Gomez

Cyanine dye mediated mitochondrial targeting enhances the anti-cancer activity of small-molecule cargoes - data

Alexander R Nödling, Emily M Mills, Xuefei Li, Davide Cardella, Edward J Sayers, Arwyn T Jones, Louis Y P Luk & Yu-Hsuan Tsai
We synthesised cyanine dye derivatives and investigate their capability for mitochondrial targeting and organelle-specific delivery of different cargoes. NMR (*.fid), LCMS (*.d) and HRMS (*.pdf) spectra of synthesised compounds, confocal microscopy results (*.tif), and cell viability data (*.opj) are available.

Facile synthesis of precious-metal single-site catalysts using organic solvents

Xi Sun, Simon Dawson, Tanja E Parmentier, Grazia Malta, Qian He, David J Morgan, Simon A Kondrat, Simon Freakley, Christopher J Kiely & Graham J Hutchings
Single site catalysts can present high activity and selectivity in many catalytic reactions. The synthesis of these materials by impregnation from strongly oxidising aqueous solutions or pH-controlled deposition often leads to low metal loadings or a range of metal species. We have prepared single site catalyts by a simple impregnation of the metal precursors onto activated carbon from a low boiling point, low polarity solvent, such as acetone, results in catalysts with an atomic dispersion...

Delivery of type 1 diabetes antigen-specific immunotherapy using microneedles

Farah Arikat, Stephanie J Hanna, Ravinder K Singh, Luciano Vilela, Florence S Wong, Colin M Dayan, Sion A Coulman & James C Birchall
The mass of PI coated on micrneedles (MNs) and the intradermal deposition of PI from PI-coated MNs into mouse skin were quantified by HPLC. The HPLC peaks relating to PI were integrated at a retention time of approximately 4.4 minutes. The chromatograms and peak areas are presented in .pdf files for each experiment. The peak areas have also been transferred and are presented in .xls files. Standards were analysed for each experiment and the concentration...

The optical nanosizer: high-throughput measurement of size and shape of individual nanoparticles by widefield extinction micro-spectroscopy - data

Wolfgang W Langbein, Paola Borri & Lukas Payne
The data presented here contains measurements on gold nanoparticles - Extinction cross-sections - Transmission electron microscopy - Derived size and shape distributions

Polymorphism in a Multicomponent Crystal System of Trimesic Acid and t‑Butylamine - data

Yuncheng Yan, Benson Kariuki, Colan E Hughes, Andrew Logsdail & Kenneth D M Harris
Polymorphism in a multicomponent crystal system of trimesic acid (TMA) and t-butylamine (TBA) with stoichiometry (TMA)2(TBA)3 is reported, with the discovery and structural characterization of two polymorphs with rhombohedral and triclinic symmetries. In each polymorph, the TBA molecules exist as protonated cations, and the two independent TMA molecules are deprotonated by loss of a total of three protons (the specific protonation state of each TMA anion depends on the interpretation of hydrogen-bond disorder in the...

Transition Metal Free alpha-C-Alkylation of Ketones Using Secondary Alcohols - data

Mubarak Dambatta
A base-mediated a-C-alkylation of ketones with secondary alcohols has been developed. This transition metal free approach employs KOt-Bu as the base and exhibits a broad scope, allowing a range of commodity aliphatic secondary alcohols and 1-arylethanols to be employed as alkylating agents. Aryl methyl ketones undergo selective mono-a-C-alkylation in high isolated yields (23 examples, 65% average yield). Analysis of reaction products from this methodology resulted in the following data: 1H, 19F and 13C NMR raw...

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...

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...

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...

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.

Registration Year

  • 2020

Resource Types

  • Collection


  • Cardiff University
  • University of Bath
  • University of Bologna
  • University of Windsor
  • University of Tasmania
  • University of Leeds