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Direct Synthesis of 5-Aryl Barbituric Acids by Rhodium(II)-Catalyzed Reactions of Arenes with Diazo Compounds (2015)
Journal Article
Best, D., Burns, D. J., & Lam, H. W. (2015). Direct Synthesis of 5-Aryl Barbituric Acids by Rhodium(II)-Catalyzed Reactions of Arenes with Diazo Compounds. Angewandte Chemie International Edition, 54(25), 7410-7413. https://doi.org/10.1002/anie.201502324

A commercially available rhodium(II) complex catalyzes the direct arylation of 5?diazobarbituric acids with arenes, allowing straightforward access to 5?aryl barbituric acids. Free N--H groups are tolerated on the barbituric acid, with no complicatio... Read More about Direct Synthesis of 5-Aryl Barbituric Acids by Rhodium(II)-Catalyzed Reactions of Arenes with Diazo Compounds.

An Inverted-Sandwich Diuranium ?-?5:?5-Cyclo-P5 Complex Supported by U-P5 ?-Bonding (2015)
Journal Article
Gardner, B. M., Tuna, F., McInnes, E. J., McMaster, J., Lewis, W., Blake, A. J., & Liddle, S. T. (2015). An Inverted-Sandwich Diuranium ?-?5:?5-Cyclo-P5 Complex Supported by U-P5 ?-Bonding. Angewandte Chemie International Edition, 54(24), 7068-7072. https://doi.org/10.1002/anie.201501728

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Abstract Reaction of [U(TrenTIPS)] [1, TrenTIPS=N(CH2CH2NSiiPr3)3] with 0.25 equivalents of P4 reproducibly affords the unprecedented actinide inverted sandwich cyclo-P5 complex [{U(TrenTIPS)}2(μ-η... Read More about An Inverted-Sandwich Diuranium ?-?5:?5-Cyclo-P5 Complex Supported by U-P5 ?-Bonding.

Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins (2015)
Journal Article
Hanson-Heine, M. W., Wrigglesworth, A., Uroos, M., Calladine, J. A., Murphy, T. S., Hamilton, M., …George, M. W. (2015). Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins. Journal of Chemical Physics, 142(15), 1-7. https://doi.org/10.1063/1.4917311

In contrast to the ground state, the calculation of the infrared (IR) spectroscopy of molecular singlet excited states represents a substantial challenge. Here we use the structural IR fingerprint of the singlet excited states of a range of coumarin... Read More about Calculating singlet excited states: comparison with fast time-resolved infrared spectroscopy of coumarins.

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework (2015)
Journal Article
Cliffe, M. J., Hill, J. A., Murray, C. A., Coudert, F., & Goodwin, A. L. (2015). Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework. Physical Chemistry Chemical Physics, 17(17), 11586-11592. https://doi.org/10.1039/c5cp01307k

Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal–organic framework (MOF). Incorporation of correlated vacancy defects within the framewor... Read More about Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework.

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants (2015)
Journal Article
Cheng, C. Y., Ryley, M. S., Peach, M. J., Tozer, D. J., Helgaker, T., & Teale, A. M. (2015). Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants. Molecular Physics, 113(13-14), 1937-1951. https://doi.org/10.1080/00268976.2015.1024182

The Tamm-Dancoff approximation (TDA) can be applied to the computation of excitation energies using time-dependent Hartree-Fock (TD-HF) and time-dependent density-functional theory (TD-DFT). In addition to simplifying the resulting response equations... Read More about Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants.

Tuning coordination in s-block carbazol-9-Yl complexes (2015)
Journal Article
Ortu, F., Moxey, G. J., Blake, A. J., Lewis, W., & Kays, D. L. (2015). Tuning coordination in s-block carbazol-9-Yl complexes. Chemistry - A European Journal, 21(18), 6949-6956. https://doi.org/10.1002/chem.201406490

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. 1,3,6,8-Tetra-tert-butylcarbazol-9-yl and 1,8-diaryl-3,6-di(tert-butyl)carbazol-9-yl ligands have been utilized in the synthesis of potassium and magnesium complexes. The potassium complexes (1,3,6... Read More about Tuning coordination in s-block carbazol-9-Yl complexes.

Enantioselective Organocatalytic Alkylation of Aldehydes and Enals Driven by the Direct Photoexcitation of Enamines (2015)
Journal Article
Melchiorre, P., Silvi, M., Cassani, C., Arceo, E., & Jurberg, I. D. (2015). Enantioselective Organocatalytic Alkylation of Aldehydes and Enals Driven by the Direct Photoexcitation of Enamines. Journal of the American Chemical Society, 137(19), 6120-6123. https://doi.org/10.1021/jacs.5b01662

Disclosed herein is a photo-organocatalytic enantioselective ?- and ?-alkylation of aldehydes and enals, respectively, with bromomalonates. The chemistry uses a commercially available aminocatalyst and occurs under illumination by a fluorescent light... Read More about Enantioselective Organocatalytic Alkylation of Aldehydes and Enals Driven by the Direct Photoexcitation of Enamines.

Ion mobility-mass spectrometry reveals conformational flexibility in the deubiquitinating enzyme USP5 (2015)
Journal Article
Scott, D., Layfield, R., & Oldham, N. J. (2015). Ion mobility-mass spectrometry reveals conformational flexibility in the deubiquitinating enzyme USP5. Proteomics, 15(16), https://doi.org/10.1002/pmic.201400457

Many proteins exhibit conformation flexibility as part of their biological function, whether through the presence of a series of well-defined states or by the existence of intrinsic disorder. Ion mobility spectrometry, in combination with MS (IM–MS),... Read More about Ion mobility-mass spectrometry reveals conformational flexibility in the deubiquitinating enzyme USP5.

The direct arylation of allylic sp3 C–H bonds via organic and photoredox catalysis (2015)
Journal Article
Cuthbertson, J. D., & MacMillan, D. W. C. (2015). The direct arylation of allylic sp3 C–H bonds via organic and photoredox catalysis. Nature, 519(7541), 74-77. https://doi.org/10.1038/nature14255

The direct functionalization of unactivated sp3 C–H bonds is still one of the most challenging problems facing synthetic organic chemists. The appeal of such transformations derives from their capacity to facilitate the construction of complex organi... Read More about The direct arylation of allylic sp3 C–H bonds via organic and photoredox catalysis.

A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor (2015)
Journal Article
Briggs, E. A., & Besley, N. A. (2015). A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor. Journal of Physical Chemistry A, 119(12), https://doi.org/10.1021/acs.jpca.5b01124

The electronic structure and photoinduced electron transfer processes in a K+ fluorescent sensor that comprises a 4-amino-naphthalimide derived fluorophore with a triazacryptand lig- and is investigated using density functional theory (DFT) and time-... Read More about A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor.

Enantioselective copper-catalyzed reductive coupling of vinylazaarenes with N-Boc aldimines (2015)
Journal Article
Choi, B., Saxena, A., Smith, J. J., Churchill, G. H., & Lam, H. W. (2015). Enantioselective copper-catalyzed reductive coupling of vinylazaarenes with N-Boc aldimines. SYNLETT, 26(3), https://doi.org/10.1055/s-0034-1379548

The diastereo- and enantioselective reductive coupling of vinylazaarenes with N-Boc aldimines is described. The reactions proceed using chiral copper–bisphosphine complexes in the presence of TMDS as a hydride source to give reductive coupling produc... Read More about Enantioselective copper-catalyzed reductive coupling of vinylazaarenes with N-Boc aldimines.

Anionic sigmatropic-electrocyclic-Chugaev cascades: accessing 12-aryl-5-(methylthiocarbonylthio)tetracenes and a related anthra[2,3-b]thiophene (2015)
Journal Article
Burroughs, L., Ritchie, J., Ngwenya, M., Khan, D., Lewis, W., & Woodward, S. (2015). Anionic sigmatropic-electrocyclic-Chugaev cascades: accessing 12-aryl-5-(methylthiocarbonylthio)tetracenes and a related anthra[2,3-b]thiophene. Beilstein Journal of Organic Chemistry, 11, https://doi.org/10.3762/bjoc.11.31

1,4-Diols resulting from the double addition of ArCCLi (Ar = Ph, substituted phenyl, 2-thienyl) to ortho-C6H4(CHO)2 undergo cascades to tetracenes on simple admixture of LiHDMS, CS2 and MeI. Acene formation proceeds by [3,3]-sigmatropic rearrangement... Read More about Anionic sigmatropic-electrocyclic-Chugaev cascades: accessing 12-aryl-5-(methylthiocarbonylthio)tetracenes and a related anthra[2,3-b]thiophene.

Excited states from range-separated density-functional perturbation theory (2015)
Journal Article
Rebolini, E., Toulouse, J., Teale, A. M., Helgaker, T., & Savin, A. (2015). Excited states from range-separated density-functional perturbation theory. Molecular Physics, 113(13-14), 1740-1749. https://doi.org/10.1080/00268976.2015.1011248

We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with... Read More about Excited states from range-separated density-functional perturbation theory.

Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study (2015)
Journal Article
Jarvis, S. P., Sweetman, A., Lekkas, I., Champness, N. R., Kantorovich, L., & Moriarty, P. (2015). Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study. Journal of Physics: Condensed Matter, 27(5), Article 054004. https://doi.org/10.1088/0953-8984/27/5/054004

The adsorption of naphthalene tetracarboxylic diimide (NTCDI) on Si(1 1 1)-7 × 7 is investigated through a combination of scanning tunnelling microscopy (STM), noncontact atomic force microscopy (NC-AFM) and density functional theory (DFT) calculatio... Read More about Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study.

Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015) (2015)
Journal Article
Chamberlain, T. W., Biskupek, J., Skowron, S. T., Bayliss, P. A., Bichoutskaia, E., Kaiser, U., & Khlobystov, A. N. (2015). Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015). Small, 11(5), 510-510. https://doi.org/10.1002/smll.201570027

Decreasing the energy of the electron beam in transmission electron microscopy (TEM) improves the stability of inorganic molecules, however, organic molecules become surprisingly less stable under these conditions. On page 622, E. Bichoutskaia, U. Ka... Read More about Transmission Electron Microscopy: Isotope Substitution Extends the Lifetime of Organic Molecules in Transmission Electron Microscopy (Small 5/2015).

Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) (2015)
Journal Article
Andrejeva, A., Gardner, A. M., Graneek, J. B., Breckenridge, W., & Wright, T. G. (2015). Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn). Journal of Physical Chemistry A, 119(23), https://doi.org/10.1021/jp511817g

Ab initio calculations were employed to investigate M+ RG2 species, where M+ = Ca, Sr, Ba and Ra and RG= He–Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the... Read More about Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn).

Room temperature ionic liquid electrolytes for redox flow batteries (2015)
Journal Article
Ejigu, A., Greatorex-Davies, P., & Walsh, D. A. (2015). Room temperature ionic liquid electrolytes for redox flow batteries. Electrochemistry Communications, 54, https://doi.org/10.1016/j.elecom.2015.01.016

Redox flow batteries (RFBs) usually contain aqueous or organic electrolytes. The aim of this communication is to explore the suitability of room temperature ionic liquids (RTILs) as solvents for RFBs containing metal complexes. Towards this aim, the... Read More about Room temperature ionic liquid electrolytes for redox flow batteries.

Structural aspects of MOF-based energy materials research at Diamond (2015)
Journal Article
Allan, D. R., Blake, A. J., Schröder, M., Tang, C. C., & Yang, S. (2015). Structural aspects of MOF-based energy materials research at Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences, 373, https://doi.org/10.1098/rsta.2013.0149

Large-scale central facilities such as Diamond Light Source fulfil an increasingly pivotal role in many large-scale scientific research programmes. We illustrate these developments by reference to energy-centred projects at the University of Nottingh... Read More about Structural aspects of MOF-based energy materials research at Diamond.