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51.
R. J. Pickup 《Chromatographia》1997,44(1-2):101-101
52.
Massah AR Dreiocker F Jackson RF Pickup BT Oomens J Meijer AJ Schäfer M 《Physical chemistry chemical physics : PCCP》2011,13(29):13255-13267
An extensive set of organozinc iodides, useful for Negishi-type cross-coupling reactions, are investigated as respective cations after formal loss of iodide in the gas phase. Firstly, two new alkylzinc compounds derived from Tyrosine (Tyr) and Tryptophan (Trp) are closely examined. Secondly, the influence of specific protecting groups on the subtle balance between intra- and intermolecular coordination of zinc in these reagents is probed through trifluoroacetyl (TFA)-derivatized alkylzinc compounds. Finally, the influence of the strongly coordinating bidentate ligand N,N,N',N'-tetramethylethylenediamine (TMEDA) on the structure of alkylzinc cations is further explored in order to better understand the stability of the respective complexes towards water. A combination of electrospray (ESI)-MS/MS, accurate ion mass measurements, infrared multiple-photon dissociation (IRMPD) spectroscopy and computational modelling allowed the full characterisation of all dimethylformamide (DMF)-solvated and TMEDA-coordinated alkylzinc cations in the gas phase. The calculations indicate that the zinc cation in gas-phase alkylzinc-DMF or TMEDA-complex ions preferentially adopts a tetrahedral coordination sphere with four ligands. Additionally, conformers with only three binding partners bound to zinc but with effectively combined hydrogen-bond interactions are also found. Collision induced dissociation (CID) patterns demonstrate that the zinc-DMF interaction in tetrahedral four-coordinate mono-DMF-zinc complex ions as well as the interaction between TMEDA and zinc in the corresponding complex ions is even stronger than typical covalent bonds. In most cases, all major features of the IRMPD spectra are consistent with only a single major isomer, allowing secured identification and assignment. 相似文献
53.
Ross AJ Dreiocker F Schäfer M Oomens J Meijer AJ Pickup BT Jackson RF 《The Journal of organic chemistry》2011,76(6):1727-1734
The structure of the alkylzinc-tetramethylethyl-enediamine (TMEDA) cluster cation 3 has been determined in the gas phase by a combination of tandem mass spectrometry, infrared multiphoton dissociation (IRMPD) spectroscopy, and DFT calculations. Both sets of experimental results establish the existence of a strongly stabilizing interaction of TMEDA with the zinc cation. High-level DFT calculations on the alkylzinc-TMEDA cluster cation 3 allowed the identification of two low energy conformers, each featuring a four-coordinate zinc atom with a bidentate TMEDA ligand, and internal coordination from the carbonyl group of the Boc group to zinc. The experimental IRMPD spectrum is reproduced with an appropriately weighted combination of the IR spectra of the two conformers identified by theory. DFT calculations on the structure of the alkylzinc halide 2 with coordinated TMEDA using the PCM model of water solvent suggest that TMEDA can promote ionization of the zinc-iodine bond in organozinc iodides under aqueous conditions, providing a credible explanation for the role of TMEDA in stabilizing the carbon-zinc bond. Reaction of the serine-derived iodide 1 with aryl iodides "on water", promoted by nano zinc in the presence of PdCl(2)(Amphos)(2) (5 mol %) and TMEDA, leads to the formation of protected phenylalanine derivatives 4 in reasonable yields. In the case of ortho-substituted aryl iodides and aryl iodides that are solids at room temperature, conducting the reaction at 65 °C gives improved results. In all cases, the product 5 of reductive dimerization of the iodide 1 is also isolated. 相似文献
54.
This paper lays the algebraic foundation of a unitary group approach to many-body theory. We define a set of second quantized spin-shift operators which are used to construct spin-adapted many-electron configuration functions. We investigate the particle-hole transformation, normal ordering, and contraction of spin shifts. This gives an orbital Wick's theorem reflecting the permutational structure of the states spanning the irreducible representations of the spatial unitary group. We study the spinless Hamiltonian, and the relationship between spin shifts and unitary group generators. 相似文献
55.
Gunawidjaja PN Holland MA Mountjoy G Pickup DM Newport RJ Smith ME 《Solid state nuclear magnetic resonance》2003,23(1-2):88-106
The effects of different heat treatment schemes (i.e. successively or directly heated to particular temperatures) and atmospheres (air or nitrogen) on the solid-state NMR spectra obtained from (TiO(2))(0.15)(ZrO(2))(0.05)(SiO(2))(0.80) sol-gel materials are investigated. A combination of 1H, 13C, 17O and 29Si NMR is used. 29Si MAS NMR indicates that the extent of condensation of the silica-based network strongly depends on the maximum temperature the sample has experienced, but the condensation is largely independent of the details of the heat treatment scheme and atmosphere used. For sol-gel produced silicate-based materials the results show that the equilibrium structure at each temperature is reached rapidly compared to the time (2h) spent at that temperature. The 17O NMR results confirm that a nitrogen atmosphere does significantly reduce loss of 17O from the structure but care must be taken since there could be differential loss of 17O from the regions having different local structural characteristics. 相似文献
56.
Two organic polymers based on repeating benzimidazole and pyridine/bipyridine units were synthesized. The polymer based on pyridine was found, upon reduction, to irreversibly react with dissolved CO2 to form an apparently stable product that exhibited stable electrochemical behavior. It is believed that electrochemically-driven carboxylation occurs. A polymer based on bipyridine was found to behave differently, exhibiting large catalytic currents for CO2 reduction in acetonitrile containing 1% H2O. 相似文献
57.
The demand for reliable autonomous systems capable to detect and identify heavy military vehicles becomes an important issue for UN peacekeeping forces in the current delicate political climate. A promising method of detection and identification is the one using the information extracted from ground vibration spectra generated by heavy military vehicles, often termed as their seismic signatures. This paper presents the results of the theoretical investigation of ground vibration spectra generated by heavy military vehicles, such as tanks and armed personnel carriers. A simple quarter car model is considered to identify the resulting dynamic forces applied from a vehicle to the ground. Then the obtained analytical expressions for vehicle dynamic forces are used for calculations of generated ground vibrations, predominantly Rayleigh surface waves, using Green's function method. A comparison of the obtained theoretical results with the published experimental data shows that analytical techniques based on the simplified quarter car vehicle model are capable of producing ground vibration spectra of heavy military vehicles that reproduce basic properties of experimental spectra. 相似文献
58.
Ensanya A. Abou Neel Wojciech Chrzanowski Sabeel P. Valappil Luke A. O’Dell David M. Pickup Mark E. Smith Robert J. Newport Jonathan C. Knowles 《Journal of Non》2009,355(16-17):991-1000
This study investigates the effect of doping a high calcium oxide containing metaphosphate glass series (CaO)40(Na2O)10(P2O5)50 with TiO2 (1, 3, and 5 mol%). TiO2 incorporation increased the density and glass transition temperature while reduced the degradation rate (5 mol% in particular) by twofold compared with (CaO)30 system reported previously. This has been confirmed by ion release and the minimal pH changes. TiP2O7, NaCa(PO3)3 and CaP2O6 phases were detected for all TiO2-containing ceramics. XPS showed that the surface is composed of Ca, P, and Ti. Ti was recognized mainly as TiO2, but its total amount was lower than theoretical values. 31P magic angle spinning (MAS) NMR showed a downfield shift of the 31P lineshape with increasing TiO2, interpreted as an effect of the titanium cation rather than an increase in the phosphate network connectivity. FTIR showed that incorporation of TiO2 increased the strength of the phosphate chains, and the O/P ratio while introducing more Q1 units into the structure at the expense of the Q2 units. There were no differences, however, in surface topography roughness and free energies between these glasses. These results suggested that TiO2 and CaO were acting synergistically in producing glasses with controllable bulk and structural properties. 相似文献
59.
A time-resolved near-infrared fluorescence assay for glucose: opportunities for trans-dermal sensing
Rolinski OJ Birch DJ McCartney LJ Pickup JC 《Journal of photochemistry and photobiology. B, Biology》2000,54(1):26-34
We report a time-resolved near-infrared fluorescence assay for glucose detection that incorporates pulsed diode laser excitation. Reduction in fluorescence resonance energy transfer to a malachite green-Dextran complex from allophycocyanin bound to concanavalin A (ConA) due to displacement of the complex by glucose from ConA provides the basis of the assay. The fluorescence quenching kinetics are analysed and discussed in detail. The change in fluorescence decay kinetics in the presence of glucose is found from dimensionality studies to be brought about by a change in the distribution of malachite green-Dextran acceptors. Glucose concentrations are measured in solution to within +/- 10% over the range 0-30 mM. 相似文献
60.