Outputs (99)

Quantum chemical calculations of X-ray emission spectroscopy (2014)
Journal Article
Wadey, J., & Besley, N. A. (2014). Quantum chemical calculations of X-ray emission spectroscopy. Journal of Chemical Theory and Computation, 10(10), https://doi.org/10.1021/ct500566k

The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time dependent density functional theory (TDDFT) and resolution of the identity single excitation configuration interaction with second order p... Read More about Quantum chemical calculations of X-ray emission spectroscopy.

A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity (2014)
Journal Article
Lü, J., Perez-Krap, C., Suyetin, M., Alsmail, N. H., Yan, Y., Yang, S., Lewis, W., Bichoutskaia, E., Tang, C. C., Blake, A. J., Cao, R., & Schröder, M. (2014). A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity. Journal of the American Chemical Society, 136(37), 12828-12831. https://doi.org/10.1021/ja506577g

A robust binary hydrogen-bonded supramolecular organic framework (SOF-7) has been synthesized by solvothermal reaction of 1,4-bis-(4-(3,5-dicyano-2,6 dipyridyl)dihydropyridyl)benzene (1) and 5,5’-bis-(azanediyl)-oxalyl-diisophthalic acid (2). Single... Read More about A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity.

Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans (2014)
Journal Article
Sabala, I., Jagielska, E., Bardelang, P. T., Czapinska, H., Dahms, S. O., Sharpe, J. A., James, R., Than, M. E., Thomas, N. R., & Bochtler, M. (2014). Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans. FEBS Journal, 281(18), 4112-4122. https://doi.org/10.1111/febs.12929

Staphylococcus simulansbiovarstaphylolyticuslysostaphin efficiently cleavesStaphylococcus aureuscell walls. The protein is in late clinical trials as atopical anti-staphylococcal agent, and can be used to prevent staphylococcalgrowth on artificial su... Read More about Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans.

Isolation of stable non cyclic 1,2-disulfoxides: revisiting the thermolysis of S-aryl sulfinimines (2014)
Journal Article
Souto, J. A., Lewis, W., & Stockman, R. A. (2014). Isolation of stable non cyclic 1,2-disulfoxides: revisiting the thermolysis of S-aryl sulfinimines. Chemical Communications, 50(84), https://doi.org/10.1039/c4cc05751a

The thermolysis of S-aryl sulfinimines is shown to generate 1,2-disulfoxides and disulfides via initial Cope elimination, dimerisation of the produced sulfenic acid to a thiosulfinate, and subsequent disproportionation of the thiosulfinate.

Synthesis of metal-organic frameworks by continuous flow (2014)
Journal Article
Bayliss, P. A., Ibarra, I., Perez, E., Yang, S., Tang, C. C., Poliakoff, M., & Schröder, M. (2014). Synthesis of metal-organic frameworks by continuous flow. Green Chemistry, 16(8), https://doi.org/10.1039/C4GC00313F

A continuous flow process for the synthesis of a metal-organic framework using only water as the reaction medium and requiring only short residence times is described. This affords a new route to scale-up of materials incorporating many of the princi... Read More about Synthesis of metal-organic frameworks by continuous flow.

Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide (2014)
Journal Article
Cleaves, P. A., King, D. M., Kefalidis, C. E., Maron, L., Tuna, F., McInnes, E. J., McMaster, J., Lewis, W., Blake, A. J., & Liddle, S. T. (2014). Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide. Angewandte Chemie International Edition, 53(39), 10412-10415. https://doi.org/10.1002/anie.201406203

Two-electron reductive carbonylation of the uranium(VI) nitride [U(TrenTIPS)(N)] (2, TrenTIPS=N(CH2CH2NSiiPr3)3) with CO gave the uranium(IV) cyanate [U(TrenTIPS)(NCO)] (3). KC8 reduction of 3 resulted in cyanate dissociation to give [U(TrenTIPS)] (4... Read More about Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide.

Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-phosphonium Salt (2014)
Journal Article
Ray, M. J., Bühl, M., Taylor, L. J., Athukorala Arachchige, K. S., Slawin, A. M., & Kilian, P. (2014). Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-phosphonium Salt. Inorganic Chemistry, 53(16), 8538–8547. https://doi.org/10.1021/ic501142v

Self-control tames the coupling of reactive radicals (2014)
Journal Article
Lloyd-Jones, G. C., & Ball, L. T. (2014). Self-control tames the coupling of reactive radicals. Science, 345(6195), https://doi.org/10.1126/science.1256755

Highly reactive or unstable chemical reagents are challenging to prepare, store, and safely handle, so chemists frequently generate them in situ from convenient precursors. In an ideal case, the rate of release of the reagent would be matched to the... Read More about Self-control tames the coupling of reactive radicals.

Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 μm band (2014)
Journal Article
Candian, A., Sarre, P. J., & Tielens, A. G. G. M. (2014). Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 μm band. Astrophysical Journal Letters, 791(1), Article L10. https://doi.org/10.1088/2041-8205/791/1/l10

In this Letter, we report the results of density functional theory calculations on medium-sized neutral polycyclic aromatic hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C–H stretching and bending modes around 3... Read More about Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 μm band.

The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction (2014)
Journal Article
Rance, G., & Khlobystov, A. N. (in press). The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction. Nanoscale, 6, https://doi.org/10.1039/C4NR04009K

The non-covalent interactions of S-(-)-proline with the surfaces of carbon nanostructures (fullerene, nanotubes and graphite) change the nucleophilic-electrophilic and acid-base properties of the amino acid, thus tuning its activity and selectivity i... Read More about The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction.