All Outputs (157)

Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method (2018)
Journal Article

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with ap... Read More about Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method.

Enantioselective nickel-catalyzed arylative intramolecular 1,4allylations (2018)
Journal Article

The enantioselective nickel-catalyzed desymmetrization of allenyl cyclohexa-2,5-dienones by reaction with arylboronic acids is described. Nickel-catalyzed arylation of the allene gives allylnickel species, which undergo cyclization by 1,4allylation t... Read More about Enantioselective nickel-catalyzed arylative intramolecular 1,4allylations.

Implanting Germanium into Graphene (2018)
Journal Article

Incorporating heteroatoms into the graphene lattice may be used to tailor its electronic, mechanical and chemical properties, although directly observed substitutions have thus far been limited to incidental Si impurities and P, N and B dopants intro... Read More about Implanting Germanium into Graphene.

Exploration of novel chemical space: synthesis and in vitro evaluation of N-functionalized tertiary sulfonimidamides (2018)
Journal Article

An unprecedented set of structurally diverse sulfonimidamides (47 compounds) has been prepared by various N‐functionalization reactions of tertiary =NH sulfonimidamide 2 aa. These N‐functionalization reactions of model compound 2 aa include arylation... Read More about Exploration of novel chemical space: synthesis and in vitro evaluation of N-functionalized tertiary sulfonimidamides.

3D printable photochromic molecular materials for reversible information storage (2018)
Journal Article

The formulation of advanced molecular materials with bespoke polymeric ionic liquid matrices that stabilize and solubilize hybrid organic-inorganic polyoxometalates and allow their processing by additive manufacturing, is effectively demonstrated. Th... Read More about 3D printable photochromic molecular materials for reversible information storage.

Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent (2018)
Journal Article

A range of 3?substituted oxepinones have been synthesised by the photooxidation of fulvenes with photochemically generated singlet oxygen (1O2) using carbon dioxide (CO2) as a solvent and a CO2?soluble porphyrin photosensitizer. The reactive intermed... Read More about Photooxidation of Fulvenes in a Continuous Flow Photoreactor using Carbon Dioxide as a Solvent.

Protecting-group-free site-selective reactions in a metal–organic framework reaction vessel (2018)
Journal Article

Site-selective organic transformations are commonly required in the synthesis of complex molecules. By employing a bespoke metal-organic framework (MOF, 1·[Mn(CO)3N3]), in which coordinated azide anions are precisely positioned within 1D channels, w... Read More about Protecting-group-free site-selective reactions in a metal–organic framework reaction vessel.

In situ investigations of the phase change behaviour of tungsten oxide nanostructures (2018)
Journal Article

This study appraises the use of in-situ diffraction and spectroscopy techniques, complemented with ex-situ electron microscopy analyses, to investigate the geometry and phase change behaviour of bundled ultrathin W18O49 nanowires and WO3 nanoparticle... Read More about In situ investigations of the phase change behaviour of tungsten oxide nanostructures.

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article

Low-dimensional magnetic materials with spin-12 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties... Read More about Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material.

Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality (2018)
Journal Article

The complex [Zn2(tdc)2dabco] (H2tdc = thiophene-2,5-dicarboxylic acid; dabco = 1,4-diazabicyclooctane) shows a remarkable increase in CO2 uptake and CO2/N2 selectivity compared to the non-thiophene analogue [Zn2(bdc)2dabco] (H2bdc = benzene-1,4-dica... Read More about Enhancement of CO2 uptake and selectivity in a metal-organic framework by incorporation of thiophene functionality.

UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently (2018)
Journal Article

Until now, much Green and Sustainable Chemistry has been focused on how chemicals are made. Here we suggest that, if chemistry is to contribute effectively to achieving the SDGs, we need to change the way that things are done at both ends of the chem... Read More about UN sustainable development goals: How can sustainable/green chemistry contribute? By doing things differently.

Vibrations of the p-chlorofluorobenzene cation (2018)
Journal Article

The vibrations of the ground state cation (X2B1) of para-chlorofluorobenzene (pClFB) have been investigated using zero-electron-kinetic-energy (ZEKE) spectroscopy. ZEKE spectra were recorded using different vibrational levels of the S1 state as inter... Read More about Vibrations of the p-chlorofluorobenzene cation.

Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water (2018)
Journal Article

Resonant inelastic soft X-ray scattering maps for the water molecule are simulated by combining quantum chemical calculations of X-ray spectroscopy with ab initio molecular dynamics. The resonant inelastic scattering intensity is computed using the K... Read More about Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water.

Pre-programmed self-assembly of polynuclear clusters (2018)
Journal Article

This perspective reviews our recent efforts towards the self-assembly of polynuclear clusters with ditopic and tritopic multidentate ligands HL1 (2-phenyl-4,5-bis{6-(3,5-dimethylpyrazol-1-yl)pyrid-2-yl}-1H-imidazole) and H2L2 (2,6-bis-[5-(2-pyridinyl... Read More about Pre-programmed self-assembly of polynuclear clusters.

Cu(ii) complexes of a tridentate N,N,O-donor Schiff base of pyridoxal: synthesis, X-ray structures, DNA-binding properties and catecholase activity (2018)
Journal Article

Two new Cu(II) complexes [Cu(L1)(N3)](1) and [Cu(L1)(NCS)]n(2), where HL1 ((E)-4-((2(dimethylamino)ethylimino)methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol) is a N,N,O-donor Schiff base ligand, have been synthesized. These complexes were characteriz... Read More about Cu(ii) complexes of a tridentate N,N,O-donor Schiff base of pyridoxal: synthesis, X-ray structures, DNA-binding properties and catecholase activity.

Visible light mediated oxidation of benzylic sp3 C–H bonds using catalytic 1,4hydroquinone, or its biorenewable glucoside, arbutin, as a pre-oxidant (2018)
Journal Article

Benzylic ethers undergo a visible light induced C–H activation and oxygen insertion to give the corresponding benzoate esters in moderate to good yields. The conditions employ substoichiometric amounts of 1,4-hydroquinone with copper(II) chloride dih... Read More about Visible light mediated oxidation of benzylic sp3 C–H bonds using catalytic 1,4hydroquinone, or its biorenewable glucoside, arbutin, as a pre-oxidant.

Switchable Synthesis of Z-Homoallylic Boronates and E-Allylic Boronates by Enantioselective Copper-Catalyzed 1,6-Boration (2018)
Journal Article

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The enantioselective Cu-catalyzed 1,6-boration of (E,E)-α,β,γ,δ-unsaturated ketones is described, which gives homoallylic boronates with high enantiomeric purity and unexpectedly high Z-selectivity.... Read More about Switchable Synthesis of Z-Homoallylic Boronates and E-Allylic Boronates by Enantioselective Copper-Catalyzed 1,6-Boration.

Diastereoselective synthesis of highly substituted, amino- and pyrrolidino-tetrahydrofurans as lead-like molecular scaffolds (2018)
Journal Article

A series of highly substituted tetrahydrofurans (THFs), decorated with modifiable 2‐aryl, 3‐carboxy and 4‐amino substituents, has been prepared for biological evaluation within the European Lead Factory. Diastereoselective reductive amination of pre‐... Read More about Diastereoselective synthesis of highly substituted, amino- and pyrrolidino-tetrahydrofurans as lead-like molecular scaffolds.

Haloquadratum walsbyi yields a versatile, NAD+/NADP+ dual affinity, thermostable, alcohol dehydrogenase (HwADH) (2018)
Journal Article

This study presents the first example of an alcohol dehydrogenase (ADH) from the halophilic archaeum Haloquadratum walsbyi (HwADH). A hexahistidine-tagged recombinant HwADH was heterologously overexpressed in Haloferax volcanii. HwADH was purified in... Read More about Haloquadratum walsbyi yields a versatile, NAD+/NADP+ dual affinity, thermostable, alcohol dehydrogenase (HwADH).

An ultra-high vacuum electrochemical/mass spectrometry study of anodic decomposition of a protic ionic liquid (2018)
Journal Article

Protic ionic liquids (PILs) are ionic liquids that are formed by proton transfer from Brønsted acids to Brønsted bases, and which are being proposed for use in a wide range of electrochemical devices. In this contribution, we describe electrolysis of... Read More about An ultra-high vacuum electrochemical/mass spectrometry study of anodic decomposition of a protic ionic liquid.