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991.
Alice K. Hui Chun‐Hsing Chen Adam M. Terwilliger Richard L. Lord Kenneth G. Caulton 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(3):250-255
Reaction of a bis‐tetrazinyl pyridine pincer ligand, btzp, with a vanadium(III) reagent gives not a simple adduct but dichlorido{3‐methyl‐6‐[6‐(6‐methyl‐1,2,4,5‐tetrazin‐3‐yl‐κN2)pyridin‐2‐yl‐κN]‐1,4‐dihydro‐1,2,4,5‐tetrazin‐1‐yl‐κN1}oxidovanadium(IV) acetonitrile 2.5‐solvate, [V(C11H10N9)Cl2O]·2.5CH3CN, a species which X‐ray diffraction reveals to have one H atom added to one of the two tetrazinyl rings. This H atom was first revealed by a short intermolecular N...Cl contact in the unit cell and subsequently established, from difference maps, to be associated with a hydrogen bond. One chloride ligand has also been replaced by an oxide ligand in this synthetic reaction. This formula for the complex, [V(Hbtzp)Cl2O], leaves open the question of both ligand oxidation state and spin state. A computational study of all isomeric locations of the H atom shows the similarity of their energies, which is subject to perturbation by intermolecular hydrogen bonding found in X‐ray work on the solid state. These density functional calculations reveal that the isomer with the H atom located as found in the solid state contains a neutral radical Hbtzp ligand and tetravalent d1 V center, but that these two unpaired electrons are more stable as an open‐shell singlet and hence antiferromagnetically coupled. 相似文献
992.
993.
Tayebeh Hosseinnejad 《Molecular Crystals and Liquid Crystals》2014,605(1):89-102
In this research, we have concentrated on the survey of ability of density functional methods and also modern semi-empirical approaches to reproduce the crystal structure of a binuclear silyl nickel complex and a trinuclear palladium silyl complex. In the structural analysis of the aforesaid nickel and palladium complexes, we have also interested to investigate the possibility of Si-Si bond formation between SiH2 and μ-SiH moieties from the structural and electronic viewpoints. Comparison of our calculated structural parameters of aforementioned complexes with the available X-ray crystallographical data reveals that both functionals (B3LYP and M062X) can well reproduce X-ray structure of the complex with a near accuracy while the PM6-D2 semi-empirical calculated values are not in a reliable agreement with the crystallographical data. In the next step, we assessed the nature of interactions between palladium and nickel metal ions with silyl ligands via Quantum Theory of Atoms in Molecule (QTAIM) computations. Furthermore, we have analyzed the possibility of Si-Si bond formation in the aforementioned complexes by means of topological electronic indices. Strictly speaking, QTAIM calculations have been performed to explore the electronic density, its laplacian and electronic energy density at some key bond critical points to interpret the structural features of aforesaid complexes from the electronic point of view. 相似文献
994.
Saeed Nojavan Tayebeh Gorji Saied Saeed Hosseiny Davarani Amin Morteza-Najarian 《Analytica chimica acta》2014
There are numerous published reports about dispersive liquid phase microextraction of the wide range of substances, however, till now no broadly accepted systematic and purpose oriented selection of extraction solvent has been proposed. Most works deal with the optimization of available solvents without adequate pre-consideration of properness. In this study, it is tried to compare the performances of low- and high-density solvents at the same conditions by means of novel type of extraction vessel with head and bottom conical shape. Extraction efficiencies of seven basic pharmaceutical compounds using eighteen common organic solvents were studied in this work. It was much easier to work with high-density solvents and they mostly showed better performances. This work shows that although exact predicting the performance of the solvents is multifaceted case but the pre-consideration of initial selection of solvents with attention to the physiochemical properties of the desired analytes is feasible and promising. Finally, the practicality of the method for extraction from urine and plasma samples was investigated. 相似文献
995.
Weimin Xia Zhuo Xu Qiuping Zhang Zhicheng Zhang Yuanqing Chen 《Journal of Polymer Science.Polymer Physics》2012,50(18):1271-1276
Thermal processing at various temperatures has been used to fabricate poly(vinylidene fluoride‐co‐trifluoroethylene) [P(VDF‐co‐TrFE)] films with varied crystalline properties in an attempt to improve their piezoelectric properties. Although the dielectric constant of the films annealed at higher temperature is smaller than that of cooled and quenched ones, it has been shown that the annealed films possess larger crystallinity and stacked lamellar crystal grain size. The ferroelectric domains deriving from crystal region in all the samples are effectively improved by hot polarization. As a result, the remnant polarizations (Pr) and coercive electric field (Ec) of the corresponding films are improved at a low frequency due to the response of dipoles in crystal phase, and the largest piezoelectric constant in the longitudinal thickness mode (d33=?25 pC/N) is obtained in an annealed copolymer film. The results illustrate improving the crystal structure of P(VDF‐co‐TrFE) is an effective way to realize high electromechanical properties, which provides broadly applied scenery for this kind of copolymer in piezoelectric components. © 2012 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys, 2012 相似文献
996.
Benjamin Vejnar 《Topology and its Applications》2012,159(5):1404-1408
We present a topological characterization of the Sierpiński triangle. This answers question 58 from the Problem book of the Open Problem Seminar held at Charles University. In fact we give a characterization of the Apollonian gasket first. Consequently we show that any subcontinuum of the Apollonian gasket, whose boundary consists of three points, is homeomorphic to the Sierpiński triangle. 相似文献
997.
A new and green method for the synthesis of α,β-unsaturated arylsulfones had been achieved through the condensation of aromatic aldehydes,chloroacetonitrile,benzenesulfinic acid sodium salt in the presence of l-butyl-3-methyl imidazolium hydroxide([bmim]OH) in EtOH under reflux.The ionic liquid was recovered and recycled for subsequent reactions.The advantages of this protocol were non-toxic,easy work-up and good yields. 相似文献
998.
CHENG Dan JIN Hua LI Ben-xian WANG Xiao-feng CHU Qing-xin L Yang LIU Xiao-yang ZHAO Xu-dong 《高等学校化学研究》2012,28(2)
High-quality needle-like CuTaS3 single crystals have been synthesized through a chemical vapor transport(CVT)process.Crystallographic data show the special double chains of edge-sharing TaS6 octahedra.... 相似文献
999.
Importance of verifying queue model assumptions before planning with simulation software 总被引:1,自引:0,他引:1
Kenneth David Strang 《European Journal of Operational Research》2012,218(2):493-504
This case study uses empirical data gathered at an Australian refinery to verify the assumptions for queue distributions before using special-purpose software to plan the off-road-truck hauling of titanium dioxide to a refinery (n = 773). Easy-to-use spreadsheet software is utilized to verify assumptions for queue models. Managers are able to make decisions based on economic implications of queue models to avoid making costly planning mistakes. Analysts can use nonparametric hypothesis-testing techniques to verify distribution assumptions for optimization without having to write hard-to-maintain and complex algebraic linear equations or nonlinear search routines. 相似文献
1000.
The aldol reactions of 2‐arylimino‐3‐aryl‐thiazolidine‐4‐ones with benzaldehyde carried out at ?78 °C were found to produce sec‐carbinols. Intramolecular hydrogen bonding within the aldol products forming a six‐membered ring enabled the assignment of stereochemistries of the major and minor diastereomers via analysis of the syn and anti 3JH,H 1H NMR coupling constants. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献