All Outputs (165)

Photochemically active DNA-intercalating ruthenium and related complexes – insights by combining crystallography and transient spectroscopy (2017)
Journal Article
Cardin, C. J., Kelly, J. M., & Quinn, S. J. (2017). Photochemically active DNA-intercalating ruthenium and related complexes – insights by combining crystallography and transient spectroscopy. Chemical Science, 8(7), 4705-4723. https://doi.org/10.1039/c7sc01070b

Recent research on the study of the interaction of ruthenium polypyridyl compounds and defined sequence nucleic acids is reviewed. Particular emphasis is paid to complexes [Ru(LL)2(Int)]2+ containing potentially intercalating ligands (Int) such as di... Read More about Photochemically active DNA-intercalating ruthenium and related complexes – insights by combining crystallography and transient spectroscopy.

Is Single-Molecule Fluorescence Spectroscopy Ready To Join the Organic Chemistry Toolkit? A Test Case Involving Click Chemistry (2017)
Journal Article
Scaiano, J. C., & Lanterna, A. E. (2017). Is Single-Molecule Fluorescence Spectroscopy Ready To Join the Organic Chemistry Toolkit? A Test Case Involving Click Chemistry. Journal of Organic Chemistry, 82(10), 5011-5019. https://doi.org/10.1021/acs.joc.6b03010

Single molecule spectroscopy (SMS) has matured to a point where it can be used as a convenient tool to guide organic synthesis and drug discovery, particularly applicable to catalytic systems where questions related to homogeneous vs heterogeneous pa... Read More about Is Single-Molecule Fluorescence Spectroscopy Ready To Join the Organic Chemistry Toolkit? A Test Case Involving Click Chemistry.

Metal-organic frameworks in seconds via selective microwave heating (2017)
Journal Article
Laybourn, A., Katrib, J., Ferrari-John, R. S., Morris, C. G., Yang, S., Udoudo, O., …Schröder, M. (2017). Metal-organic frameworks in seconds via selective microwave heating. Journal of Materials Chemistry A, 5(16), 7333-7338. https://doi.org/10.1039/C7TA01493G

© The Royal Society of Chemistry. Synthesis of metal-organic framework (MOF) materials via microwave heating often involves shorter reaction times and offers enhanced control of particle size compared to conventional heating. However, there is little... Read More about Metal-organic frameworks in seconds via selective microwave heating.

Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin (2017)
Journal Article
Suess, C. J., Hirst, J. D., & Besley, N. A. (2017). Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin. Journal of Computational Chemistry, 38(17), 1495-1502. https://doi.org/10.1002/jcc.24793

The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Recently, ultrafast two- dimensional ultraviolet spectroscopy experiments have determined the rates of tryptop... Read More about Quantum chemical calculations of tryptophan?heme electron and excitation energy transfer rates in myoglobin.

Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet (2017)
Journal Article
Li, Z., & Hirst, J. D. (in press). Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet. RSC Advances, https://doi.org/10.1039/C7SC00586E

Vibrational structure in the near-UV circular dichroism (CD) spectra of proteins is an important source of information on protein conformation and can be exploited to study structure and folding. A fully quantitative theory of the relationship betwee... Read More about Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet.

Iron(II)-Catalyzed Hydrophosphination of Isocyanates (2017)
Journal Article
Sharpe, H. R., Geer, A. M., Lewis, W., Blake, A. J., & Kays, D. L. (2017). Iron(II)-Catalyzed Hydrophosphination of Isocyanates. Angewandte Chemie International Edition, 56(17), 4845-4848. https://doi.org/10.1002/anie.201701051

© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim The first transition metal catalyzed hydrophosphination of isocyanates is presented. The use of low-coordinate iron(II) precatalysts leads to an unprecedented catalytic double insertion of isocyanat... Read More about Iron(II)-Catalyzed Hydrophosphination of Isocyanates.

Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy (2017)
Journal Article
Gardner, A. M., Tuttle, W. D., Groner, P., & Wright, T. G. (in press). Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 146(12), https://doi.org/10.1063/1.4977896

For the first time, a molecular symmetry group (MSG) analysis has been undertaken in the investigation of the electronic spectroscopy of p-xylene (p-dimethylbenzene). Torsional and vibration-torsional (vibtor) levels in the S1 state and ground state... Read More about Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: an investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy.

Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy (2017)
Journal Article
Tuttle, W. D., Gardner, A. M., O'Regan, K. B., Malewicz, W., & Wright, T. G. (in press). Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. Journal of Chemical Physics, 146, Article 124309. https://doi.org/10.1063/1.4977897

We assign the 0–600 cm-1 region of the S1 ← S0 transition in p-xylene using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. In the 0–300 cm-1 range, as well as the intense origin band there are a number... Read More about Vibrational and vibrational-torsional interactions in the 0–600 cm-1 region of the S1 ← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy.

Core-substituted naphthalene diimides: influence of substituent conformation on strong visible absorption (2017)
Journal Article
Quinn, S., Davies, E. S., Pfeiffer, C. R., Lewis, W., McMaster, J., & Champness, N. R. (2017). Core-substituted naphthalene diimides: influence of substituent conformation on strong visible absorption. ChemPlusChem, 82(3), 489-492. https://doi.org/10.1002/cplu.201700059

Substitution of the aromatic core of naphthalene diimide (NDI) chromophores by morpholine leads to molecules with strong absorbance in the visible spectrum. The shift of absorption maxima to lower energy is determined not only by the degree of substi... Read More about Core-substituted naphthalene diimides: influence of substituent conformation on strong visible absorption.

Twisted Aromatic Frameworks: Readily Exfoliable and Solution-Processable Two-Dimensional Conjugated Microporous Polymers (2017)
Journal Article
Marco, A. B., Cortizo-Lacalle, D., Perez-Miqueo, I., Valenti, G., Boni, A., Plas, J., …Mateo-Alonso, A. (2017). Twisted Aromatic Frameworks: Readily Exfoliable and Solution-Processable Two-Dimensional Conjugated Microporous Polymers. Angewandte Chemie International Edition, 56(24), 6946-6951. https://doi.org/10.1002/anie.201700271

Twisted two-dimensional aromatic frameworks have been prepared by overcrowding the nodes with bulky and rigid substituents. The highly distorted aromatic framework with alternating out-of-plane substituents results in diminished interlayer interactio... Read More about Twisted Aromatic Frameworks: Readily Exfoliable and Solution-Processable Two-Dimensional Conjugated Microporous Polymers.

Visible-light excitation of iminium ions enables the enantioselective catalytic ?-alkylation of enals (2017)
Journal Article
Silvi, M., Verrier, C., Rey, Y. P., Buzzetti, L., & Melchiorre, P. (2017). Visible-light excitation of iminium ions enables the enantioselective catalytic ?-alkylation of enals. Nature Chemistry, 9(9), 868-873. https://doi.org/10.1038/nchem.2748

© 2017 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. Chiral iminium ions - generated upon condensation of α,β-unsaturated aldehydes and amine catalysts - are used extensively by chemists to make chiral molecules in enant... Read More about Visible-light excitation of iminium ions enables the enantioselective catalytic ?-alkylation of enals.

The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks (2017)
Journal Article
Lennox, M. J., Bound, M., Henley, A., & Besley, E. (2017). The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks. Molecular Simulation, 43(10-11), 828-837. https://doi.org/10.1080/08927022.2017.1301665

In recent years, the use of computational tools to aid in the evaluation, understanding and design of advanced porous materials for gas storage and separation processes has become ever-more widespread. High-performance computing facilities have becom... Read More about The right isotherms for the right reasons?: validation of generic force fields for prediction of methane adsorption in metal-organic frameworks.

Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks (2017)
Journal Article
Moreau, F., Kolokolov, D. L., Stepanov, A. G., Easun, T. L., Dailly, A., Lewis, W., …Schröder, M. (2017). Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks. Proceedings of the National Academy of Sciences, 114(12), 3056-3061. https://doi.org/10.1073/pnas.1615172114

Modulation and precise control of porosity of metal-organic frameworks (MOFs) are of critical importance to their materials function. Here we report the first modulation of porosity for a series of isoreticular octacarboxylate MOFs, denoted MFM-180 t... Read More about Tailoring porosity and rotational dynamics in a series of octacarboxylate metal-organic frameworks.

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy (2017)
Journal Article
Hanson-Heine, M. W., George, M. W., & Besley, N. A. (2017). Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy. Journal of Chemical Physics, 146(9), Article 094106. https://doi.org/10.1063/1.4977178

The accuracy of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectra simulated based upon Kohn-Sham density functional theory is assessed. Accurate non-resonant X-ray emission spectra with the correct energy scale ar... Read More about Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy.

Undergraduate perceptions of value: degree skills and career skills (2017)
Journal Article
Galloway, K. W. (in press). Undergraduate perceptions of value: degree skills and career skills. Chemistry Education Research and Practice, https://doi.org/10.1039/C7RP00011A

Recent data suggests that of the UK students graduating with a degree in chemistry in 2015, only 18.9% continued to employment as ‘Science Professionals’. While this shows the wide range of employment that is available for chemistry graduates, it als... Read More about Undergraduate perceptions of value: degree skills and career skills.

1,8-Bis(silylamido)naphthalene complexes of magnesium and zinc synthesised through alkane elimination reactions (2017)
Journal Article
Birchall, C., Bradley, M. A., Blake, A. J., Lewis, W., Moxey, G. J., & Kays, D. L. (2017). 1,8-Bis(silylamido)naphthalene complexes of magnesium and zinc synthesised through alkane elimination reactions. Dalton Transactions, 46(12), 4101-4110. https://doi.org/10.1039/c7dt00471k

© The Royal Society of Chemistry. The reactions between magnesium or zinc alkyls and 1,8-bis(triorganosilyl)diaminonaphthalenes afford the 1,8-bis(triorganosilyl)diamidonaphthalene complexes with elimination of alkanes. The reaction between 1,8-C10H6... Read More about 1,8-Bis(silylamido)naphthalene complexes of magnesium and zinc synthesised through alkane elimination reactions.

Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy (2017)
Journal Article
Black, F. A., Clark, C. A., Summers, G. H., Clark, I. P., Towrie, M., Penfold, T. J., …Gibson, E. A. (2017). Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy. Physical Chemistry Chemical Physics, 19(11), 7877-7885. https://doi.org/10.1039/c6cp05712h

Understanding what influences the formation and lifetime of charge-separated states is key to developing photoelectrochemical devices. This paper describes the use of time-resolved infrared absorption spectroscopy (TRIR) to determine the structure an... Read More about Investigating interfacial electron transfer in dye-sensitized NiO using vibrational spectroscopy.

Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2 (2017)
Journal Article
Streng, E. S., Lee, D. S., George, M. W., & Poliakoff, M. (2017). Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2. Beilstein Journal of Organic Chemistry, 13, https://doi.org/10.3762/bjoc.13.36

The use of ?-Al2O3 as a heterogeneous catalyst in scCO2, has be successfully applied to the amination of alcohols for the synthesis of N-alkylated heterocycles. The optimal reaction conditions (temperature and substrate flow rate) were determined usi... Read More about Continuous N-alkylation reactions of amino alcohols using ?-Al2O3 and supercritical CO2: unexpected formation of cyclic ureas and urethanes by reaction with CO2.

Application of carbohydrate arrays coupled with mass spectrometry to detect activity of plant-polysaccharide degradative enzymes from the fungus Aspergillus niger (2017)
Journal Article
van Munster, J. M., Thomas, B., Riese, M., Davis, A. L., Gray, C. J., Archer, D. B., & Flitsch, S. L. (in press). Application of carbohydrate arrays coupled with mass spectrometry to detect activity of plant-polysaccharide degradative enzymes from the fungus Aspergillus niger. Scientific Reports, 7(43117), https://doi.org/10.1038/srep43117

Renewables-based biotechnology depends on enzymes to degrade plant lignocellulose to simple sugars that are converted to fuels or high-value products. Identification and characterization of such lignocellulose degradative enzymes could be fast-tracke... Read More about Application of carbohydrate arrays coupled with mass spectrometry to detect activity of plant-polysaccharide degradative enzymes from the fungus Aspergillus niger.

New insights into microwave pyrolysis of biomass: preparation of carbon-based products from pecan nutshells and their application in wastewater treatment (2017)
Journal Article
Duran Jimenez, G., Monti, T., Titman, J. J., Hernandez-Montoya, V., Kingman, S., & Binner, E. (2017). New insights into microwave pyrolysis of biomass: preparation of carbon-based products from pecan nutshells and their application in wastewater treatment. Journal of Analytical and Applied Pyrolysis, 124, https://doi.org/10.1016/j.jaap.2017.02.013

Microwave pyrolysis of pecan nutshell (Carya illinoinensis) biomass was used to produce carbon-based solid products with potential application in contaminated water treatment. A range of analytical techniques were applied to characterize the inter... Read More about New insights into microwave pyrolysis of biomass: preparation of carbon-based products from pecan nutshells and their application in wastewater treatment.