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An on-line nickel preconcentration and determination system implemented with inductively coupled plasma optical emission spectrometry (ICP-OES) associated to flow injection (FI) was studied. Trace amounts of nickel were preconcentrated by sorption on a conical minicolumn packed with activated carbon (AC) at pH 5.0. The nickel was removed from the minicolumn with 20% nitric acid. An enrichment factor of 80-fold for a sample volume of 50 ml was obtained. The detection limit (DL) value for the preconcentration method proposed was 82 ng l−1. The precision for ten replicate determinations at the 0.5 μg l−1 Ni level was 3.0% relative standard deviation (R.S.D.), calculated from the peak heights obtained. The calibration graph preconcentration method for nickel was linear with a correlation coefficient of 0.9997 at levels near the detection limits (DL) up to at least 100 μg l−1. The method was successfully applied to the determination of nickel in natural water samples. 相似文献
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Hamid?GoudarziafsharEmail author Majid?Rezaeivala Fayezeh?Khosravi Yunes?Abbasityula Somaieh?Yousefi Neslihan??zbek Václav?Eigner Michal?Du?ek 《Journal of the Iranian Chemical Society》2015,12(1):113-119
The ligand 1,2-dimorpholinoethane (DME) was used to prepare Zn(II) and Ni(II) complexes of the general formulation MLX2 (L = DME, X = Cl or NO3). Zinc(II) complex exhibits spectral properties indicative of a distorted tetrahedral geometry, with DME coordinating through two nitrogen atoms and two chlorides completing the tetrahedron. This is in contrast to the six-coordinated, distorted octahedral geometry exhibited by nickel(II) complex of DME when NO3 was used as counter ions. The X-ray diffraction confirms the structures of two complexes and shows that the ligand coordinates through two nitrogen atoms while the two ether linkages are not involved in complexation, which would have been the case if the morpholine rings were in the boat form. The ligand and related complexes have antibacterial activity against the five Gram-positive bacteria: Bacillus subtilis ATCC 6633, Staphylococcus aureus ATCC 6538, Bacillus cereus NRRL-B-3711, Enterococcus faecalis ATCC 29212 and Streptococcus pyogenes and also against the three Gram-negative bacteria: Escherichia coli ATCC 11230, Pseudomonas aeruginosa ATCC 15442 and Klebsiella pneumonia ATCC 70063. The results showed that in some cases the antibacterial activity of the complexes exceeded the one of sulfisoxazole used as a standard. 相似文献
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David Bergman Andre A. Cire Willem-Jan van Hoeve Tallys Yunes 《Journal of Heuristics》2014,20(2):211-234
In this paper we introduce a new method for generating heuristic solutions to binary optimization problems. We develop a technique based on binary decision diagrams. We use these structures to provide an under-approximation to the set of feasible solutions. We show that the proposed algorithm delivers comparable solutions to a state-of-the-art general-purpose optimization solver on randomly generated set covering and set packing problems. 相似文献
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Extreme gravity tests with gravitational waves from compact binary coalescences: (I) inspiral–merger
The observation of the inspiral and merger of compact binaries by the LIGO/Virgo collaboration ushered in a new era in the study of strong-field gravity. We review current and future tests of strong gravity and of the Kerr paradigm with gravitational-wave interferometers, both within a theory-agnostic framework (the parametrized post-Einsteinian formalism) and in the context of specific modified theories of gravity (scalar–tensor, Einstein–dilaton–Gauss–Bonnet, dynamical Chern–Simons, Lorentz-violating, and extra dimensional theories). In this contribution we focus on (i) the information carried by the inspiral radiation, and (ii) recent progress in numerical simulations of compact binary mergers in modified gravity. 相似文献
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Goudarziafshar Hami Yousefi Somaieh Abbasityula Yunes Duek Michal Eigner Vclav Rezaeivala Maji zbek Neslihan 《无机化学学报》2015,31(6):1076-1084
以1,3-二吗啉基丙烷(DMP)为配体合成了2个配合物:Hg(DMP)Cl2(1)和Zn(DMP)Cl2(2),并对其结构进行了表征。单晶X-射线结构分析表明,2个配合物中的金属离子都与2个N原子和2个Cl原子配位,形成扭曲四面体配位结构。配体和配合物对3种革兰氏阳性菌(S. aureus ATCC25923,E. faecalis ATCC23212和S. epidermidis ATCC34384)和3种革兰氏阴性菌(E. coli ATCC25922,P. aeruginosa ATCC27853和K. pneumonia ATCC70063)都具有抗菌活性,且在一定条件下,Hg(Ⅱ)配合物的抗菌活性超过了作为标准的磺胺异恶唑药物。 相似文献
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CLAUDIA L. PARKER OSCAR N. VENTURA STAN K. BURT RAÚL E. CACHAU 《Molecular physics》2013,111(17):2659-2668
We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields. 相似文献
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rica Silva Souza Carlos Alberto Kuhnen Berenice da Silva Junkes Rosendo Augusto Yunes Vilma Edite Fonseca Heinzen 《Journal of Chemometrics》2008,22(6):378-384
A new semi‐empirical electrotopological index, ISET, for quantitative structure–retention relationships (QSRR) models was developed based on the refinement of the previously published semi‐empirical topological index, IET. We demonstrate that the values of Ci fragments that were firstly attributed from the experimental chromatographic retention and theoretical deductions have an excellent relationship with the net atomic charge of the carbon atoms. Thus, the values attributed to the vertices in the hydrogen‐suppressed graph of carbon atoms (Ci) are calculated from the correlation of the net atomic charge in each carbon atom, which is obtained from quantum chemical semi‐empirical calculations, and the Ci fragments for primary, secondary, tertiary and quaternary carbon atoms (1.0, 0.9, 0.8 and 0.7, respectively) obtained from the experimental values. This shows that IET encoded this quantum physical reality and that it is possible to calculate a new ISET (the semi‐empirical electrotopological index) through the net atomic charge values obtained from a Mulliken population analysis using the semi‐empirical AM1 method and their correlation with the values attributed to the different types of carbon atoms. This demonstrates that the ISET encodes information on the charge distribution of the solute on which dispersive and electrostatic interactions between the solute (alkanes and alkenes) and the stationary phase strongly depend. Thus, this new method can be considered as an initial step towards forthcoming QSRR/QSAR studies. Copyright © 2008 John Wiley & Sons, Ltd. 相似文献
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Semi-empirical topological index: development of QSPR/QSRR and optimization for alkylbenzenes 总被引:1,自引:0,他引:1
The semi-empirical topological index, I(ET), was developed and optimized to describe the chromatographic retention of alkylbenzenes on the squalane stationary phase. The simple linear regression between the chromatographic retention and the proposed index, for 122 alkylbenzenes studied, is of good quality (determination coefficient, r(2)=0.9996, standard deviation, S.D.=5.5, and leave-one-out cross-validation correlation coefficient, r(CV)(2)=0.9996). The predictive ability of I(ET) was also verified for stationary phases with two different polarities (SE-30 and Carbowax 20 M), and good results were obtained, especially for the stationary phase with low polarity, showing that the specific molecular interactions occur on highly polar phases. The I(ET) was applied to construct quantitative structure-property relationship (QSPR) models for representative properties such as boiling point, Bp(degrees C), octanol/water partition coefficient, log P, van der Waals volume (V(W)) and molar refractivity (R(M)). Satisfactory quality QSPR models were obtained with Bp, V(W) and R(M) showing that the molecular size and dispersive forces are dominating factors with respect to the chromatographic retention. 相似文献