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11.
The LSD (Logic for Structure Determination) program gener-ates organic molecular structures from 1D and 2D NMR data without resorting to chemical shift databases. Its use in the res-olution of natural product structure determination problems has been already reported in the literature. This paper describes how data and structures are internally represented and pro-cessed by LSD to build solution structures. 相似文献
12.
Pope SJ Burton-Pye BP Berridge R Khan T Skabara PJ Faulkner S 《Dalton transactions (Cambridge, England : 2003)》2006,(23):2907-2912
Luminescent lanthanide complexes have been prepared by exploiting the interaction between lanthanide DO3A complexes and chromophore bearing carboxylates or phosphonates. This interaction can be utilised to probe the choice of sensitising chromophore suited to a given lanthanide. Furthermore, ternary complexes obtained from chromophore appended carboxylates dissociate in the presence of phosphate, while those obtained from phosphonates do not. 相似文献
13.
Reaction of 1-hydrazinophthalazine with chloroacetyl chloride yields 3-chloromethyl-1,2,4-triazolo-phthalazine. Reaction of this product with the tris tert-butyl ester of DO3A yields a triazolophthalazine appended macrocycle. Hydrolysis and complexation with lanthanide ions gives access to a series of lanthanide complexes (Ln = Nd, Eu, Yb, Er); these are all luminescent and exhibit sensitisation of the lanthanide centre by the chromophore. 相似文献
14.
15.
I Radivojevic G Bazzan BP Burton-Pye K Ithisuphalap R Saleh MF Durstock LC Francesconi CM Drain 《The journal of physical chemistry. C, Nanomaterials and interfaces》2012,116(30):15867-15877
Metalloporphyrin and metallophthalocyanine dyes ligating Hf(IV) and Zr(IV) ions bind to semiconductor oxide surfaces such as TiO(2) via the protruding group IV metal ions. The use of oxophylic metal ions with large ionic radii that protrude from the macrocycle is a unique mode of attaching chromophores to oxide surfaces in the design of dye-sensitized solar cells (DSSCs). Our previous report on the structure and physical properties of ternary complexes wherein the Hf(IV) and Zr(IV) ions are ligated to both a porphyrinoid and to a defect site on a polyoxometalate (POM) represents a model for this new way of binding dyes to oxide surfaces. The Zr(IV) and Hf(IV) complexes of 5,10,15,20-tetraphenylporphyrin (TPP) with two ligated acetates, (TPP)Hf(OAc)(2) and (TPP)Zr(OAc)(2), and the corresponding metallophthalocyanine (Pc) diacetate complexes, (Pc)Hf(OAc)(2) and (Pc)Zr(OAc)(2), were evaluated as novel dyes for the fabrication of dye-sensitized solar cells. Similarly to the ternary complexes with the POM, the oxide surface replaces the acetates to affect binding. In DSSCs the Zr(IV) phthalocyanine dye performs better than the Zr(IV) porphyrin dye, and reaches an overall efficiency of ~ 1.0%. The Hf(IV) dyes are less efficient. The photophysical properties of these complexes in solution suggested energetically favorable injection of electrons into the conduction band of TiO(2) semiconductor nanoparticles, as well as a good band gap match with I(3) (-)/I(-) pair in liquid 1-butyl-3-methyl imidazolium iodide. The combination of blue absorbing TPP with the red absorbing Pc complexes can increase the absorbance of solar light in the device; however, the overall conversion efficiency of DSSCs using TiO(2) nanoparticles treated with a mixture of both Zr(IV) complexes is comparable, but not greater than, the single (Pc)Zr. Thus, surface bound (TPP)Zr increases the absorbance in blue region of the spectra, but at the cost of diminished absorbance in the red in this DSSC architecture. 相似文献
16.
Dr. Ivana Radivojevic Jovanovic Dr. Colleen M. B. Gallagher Ramsey Salcedo Hossam Elshendidi Dr. Jacopo Samson Dr. Charles M. Drain Dr. Donna McGregor Dr. Wayne W. Lukens Jr. Dr. Benjamin P. Burton-Pye Dr. Lynn C. Francesconi 《欧洲无机化学杂志》2023,26(1):e202200507
Technetium-99 is a prevalent fission product from nuclear waste. The long half-life (211,000 yr) and environmental mobility of pertechnetate (TcO4−) render Tc particularly challenging to isolate and stabilize. Here we present two approaches for development of potential wasteforms using titanium dioxide, TiO2. Approach 1 is a low temperature chemical synthesis of TiO2 doped with Tc(IV) from TcO4− intended to mimic the Tc waste stream from the UREX family of separations and removes 98.5 % of the Tc, mainly present as edge-shared Tc(IV) pairs. Approach 2 utilizes TiO2 to photocatalytically reduce TcO4− to Tc(IV) stabilized on the surface of or within the TiO2 lattice. The %Tc removed from solution and adsorbed to TiO2 is pH dependent, with the maximum Tc(IV) adsorbed at pH 3–4 as either TcO2 or edge-sharing Tc(IV) octahedra. The Tc(IV)-TiO2 composites materials formed by both approaches are suitable for consolidation into a dense wasteform by Hot Isostatic Pressing (HIPing). 相似文献
17.
Tilney JA Sørensen TJ Burton-Pye BP Faulkner S 《Dalton transactions (Cambridge, England : 2003)》2011,40(45):12063-12066
A binuclear lanthanide complex consisting of two lanthanide binding domains linked by a m-xylyl bridging unit forms very stable 1?:?1 adducts with benzene dicarboxylic acids and their derivatives. The complex with isophthalate derivatives is particularly stable. 相似文献
18.
Infrared-to-visible wave-length conversion in the Yb3+−Er3+ doped phosphors system has been described by a simple three level model based on two ions mechanism. The excitation in the
range of 900–1000 nm of an IR-photon is first absorbed by Yb3+ ion as a sensitizer attributed to the resonant energy transition in Er3+ ion from 4
I
3/2 → 4
S
15/2 and 1
F
9/2 → 4
I
15/2, respectively for green and red emission. The essential energy transfer processes in this system i.e. upconversion from 4
I
11/2 and 1
I
13/2, cross-relaxation from 4
S
3/2 and 1
F
9/2 are taken into account. The limitations of the rate-equation approach are examined with a focus on the underlying dynamics
of this rare-earth system. 相似文献
19.
APPLICATION OF GENETIC ALGORITHM IN PARTICLE SIZE ANALYSIS BY MULTISPECTRAL EXTINCTION MEASUREMENTS 总被引:1,自引:0,他引:1
Gerard Grhan 《中国颗粒学报》2004,2(6):235-240
Both dependent and independent model algorithms are designed with genetic algorithm (GA) to retrieve aerosol size data from multispectral extinction measurements. Compared with the traditional dependent model algorithm, e.g., simplex, GA can locate the global optimized solution instead of local ones. As an independent model algonthm, when combined with B-splines, GA gives consistent results with Chahine and Phillip-Twomey-NNLS algorithms. Numerical simulations also show that GA has high stability and good resistance to relatively higher error levels. For a population size of 50 in the present paper, the feasible ranges for genetic operators Pc and pm are found to be [0.01, 0.5] and [0.01, 0.15], respectively, and the generation number Gen_Max should be larger than 250. 相似文献
20.
McGregor D Burton-Pye BP Howell RC Mbomekalle IM Lukens WW Bian F Mausolf E Poineau F Czerwinski KR Francesconi LC 《Inorganic chemistry》2011,50(5):1670-1681
The isotope (99)Tc (β(max), 293.7; half-life, 2.1 × 10(5) years) is an abundant product of uranium-235 fission in nuclear reactors and is present throughout the radioactive waste stored in underground tanks at the Hanford and Savannah River sites. Understanding and controlling the extensive redox chemistry of (99)Tc is important in identifying tunable strategies to separate (99)Tc from spent fuel and from waste tanks and, once separated, to identify and develop an appropriately stable waste form for (99)Tc. Polyoxometalates (POMs), nanometer-sized models for metal oxide solid-state materials, are used in this study to provide a molecular level understanding of the speciation and redox chemistry of incorporated (99)Tc. In this study, (99)Tc complexes of the (α(2)-P(2)W(17)O(61))(10-) and (α(1)-P(2)W(17)O(61))(10-) isomers were prepared. Ethylene glycol was used as a "transfer ligand" to minimize the formation of TcO(2)·xH(2)O. The solution structures, formulations, and purity of Tc(V)O(α(1)/α(2)-P(2)W(17)O(61))(7-) were determined by multinuclear NMR. X-ray absorption spectroscopy of the complexes is in agreement with the formulation and structures determined from (31)P and (183)W NMR. Preliminary electrochemistry results are consistent with the EXAFS results, showing a facile reduction of the Tc(V)O(α(1)-P(2)W(17)O(61))(7-) species compared to the Tc(V)O(α(2)-P(2)W(17)O(61))(7-) analog. The α(1) defect is unique in that a basic oxygen atom is positioned toward the α(1) site, and the Tc(V)O center appears to form a dative metal-metal bond with a framework W site. These attributes may lead to the assistance of protonation events that facilitate reduction. Electrochemistry comparison shows that the Re(V) analogs are about 200 mV more difficult to reduce in accordance with periodic trends. 相似文献