11 Works

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;...

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...

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...

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...

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...

Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data

Christopher Faulkner, David F Plant & Nora H De Leeuw
The data available here supports the publication "Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study". The data provided here contains Amber topology and coordinate files used for the fentanyl simulations. Parameter, coordinate, mol2 and frcmod files are provided for the fentanyl ligand. The amber production input file is provided which shows the simulation parameters used. The python scripts used to calculate the number of pore water molecules has been included....

Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene

Margherita MacIno, Alexandra J Barnes, Sultan M Althahban, Ruiyang Qu, Emma K Gibson, Simon J Freakley, Nikolaos Dimitratos, Christopher J Kiely, Xiang Gao, Andrew M Beale, Donald Bethell, Qian He, Meenakshisundaram Sankar & Graham J Hutchings
The dataset contains the raw data of XPS, STEM, XAS, GC and CO DRIFT analysis of the Pt/TiO2 catalysts prepared by impregnation, heat treated at 450°C, tested for a selective hydrogenation reaction and characterised by various techniques.

Manganese-catalyzed electrochemical deconstructive chlorination of cycloalkanols via alkoxy radicals: dataset

Benjamin D W Allen, Deepak Mishra, Alex C Seastram, Tom McBride, Thomas Wirth, Duncan L Browne & Louis C Morrill
A manganese-catalyzed electrochemical deconstructive chlorination of cycloalkanols has been developed. This electrochemical method provides access to alkoxy radicals from alcohols and exhibits a broad substrate scope, with various cyclopropanols and cyclobutanols converted into synthetically useful β- and γ-chlorinated ketones (40 examples). Furthermore, the combination of recirculating flow electrochemistry and continuous inline purification was employed to access products on a gram scale. Analysis of reaction products from this methodology resulted in the following data: 1H, 19F...

Registration Year

  • 2019
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  • Collection
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Affiliations

  • Cardiff University
    11
  • University of Cambridge
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  • University of Bristol
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