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Showing 1 to 20 of 45 for “"Electronegativity"”.
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The effects of central atom and apical atom electronegativity on the reactions of novel sulfur and selenium hypervalent species
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Investigating the Interactions Between the Thiolate Ligand and Mutants of a Conserved Tryptophan in the Proximal Heme Pocket of the Oxygenase Domains of Endothelial and Staphyloccus Aureus Nitric Oxide Synthases
The electronegativity of thiolate ligation in the hemeprotein nitric oxide synthase (NOS) proteins has been identified as an influence on autoinhibition in this enzyme. The mutation of a conserved tryptophan residue, which hydrogen bonds to the coordinating thiolate ligand and therefore influences …
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Solid state interaction between thin metal films and SiO2 substrate.
… the results could be correlated with the mean electronegativity of the metal which offers a convenient empirical method of predicting whether a metal will react with Si02 or not. It is found that metals with an average electronegativity (average of Allred-Rochow, relative compactness and …
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Nuclear Magnetic Resonance Studies of Catalysts and Model Catalytic Systems: Biochemical and Inorganic Applications (Minerals, Silicon-29, Oxygen-17, Shielding Tensors, Nmr)
… and glasses is proposed based on a group electronegativity approach. Based on a total of 99 sites in 51 different compounds, the mean absolute deviation between theory and experiment is 1.96 ppm with correlation coefficient of 0.979. When all types of silicon are considered (Q('0)-Q('4)), …
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Synthesis and Physical Investigation of some Organotellurium Compounds
… with the nature of the alkyl group and with the electronegativity of the anion substituent...
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On the Plasticity of Layered Crystals
… unusual ductility was proposed on the basis of electronegativity differences, which promote electron density shifts and locally ease the motion of dislocations. In theory, this effect may be modified through compositional substitutions within the layers, and as such it was proposed as a design …
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Photoemission and scanning tunneling microscopy investigation of elemental-semiconductor surfaces
… chemical shift can be correlated with electronegativity differences between substrate and adsorbate atoms. In particular, studies of noble-metal interfaces with the (100) faces of Si and Ge demonstrate this novel combined application of photoemission and STM.
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Correlated electron transport across atomic and molecular tunnel junctions
… such as electrostatic behaviour and screening, electronegativity, sensitivity to boundary conditions, and the level of treatment of electron correlation are tested. Comparisons with single particle methods yield agreement for systems with a lower degree of electron correlation such as …
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Biofuels Production Via Catalytic Hydrocracking Of Ddgs Corn Oil And Hydrothermal Decarboxylation Of Oleic Acid Over Transition Metal Carbides Supported On Al-Sba-15
… transition metal electronegativities was to the electronegativity range of the noble catalysts (2.0-2.2), the better was the catalyst performance. The highest diesel selectivity was obtained from NiWC/Al-SBA-15, with a fractional sum of electronegativity of 2.06. The effects of doping a promoter …
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A structural investigation of the mercury-sulphur interaction
… linear character of the R - Hg - S angle. The electronegativity of sulphur is found to be the most influential parameter in determining the coordination geonetry of the mercury atom. The transition from four- to six-coordinated structures is examined but did not reveal unambiguously whether …
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Hydrocarbon Functionalization via a New Free Radical-Based Condensation Reaction
… COOEt(110), Ph(65), H(1.0). The trend of electronegativity/reactivity of these reactions was very similar to that reported for addition of benzyl radical to substituted alkenes. Other than alkyl aromatics (PhCH3, PhCH(CH3)2), other substrates (i.e., 2- propanol, phenyl cyclopropane) were …
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Theory and Applications of Fluctuating-Charge Models
… light on the role of charge conservation in the electronegativity equalization process. Finally, we develop a water model for use in classical molecular dynamics simulations that is capable of treating both polarization and charge transfer phenomena.
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Electronic properties of phenylated ligand-capped nanoparticle films
… and the charge displacement effected by the electronegativity or polarity of the ligand end group). The conductance was also greatly affected by the size of ligand end groups - a rough measure of the close-packing ability of a given ligand both within the ligand shell and amongst the shells …
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General method for the development of models of electronic structure and bonding: covalent bonds, recoupled pair bonds and through-pair interactions
… with the correlation of the lone pair and electronegativity of the ligand. Knowledge of the presence or absence of recoupled pair bonds offer valuable insights into the available ligand addition pathways a molecular species may participate in. In the presence of a recoupled pair bond one …
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Indices de reactividad y selectividad para caracterizar moléculas, clusters y reacciones químicas
… Sanderson's geometric equalization principle for electronegativity has been used to derive expressions for molecular hardness and its derivative, in this context, a new scheme for obtaining molecular properties from the isolated fragments is proposed with results that are in excellent agreement …
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The removal of pesticides and heavy metals by reverse osmosis
… metal ions such as solubility, ionic radius, and electronegativity were determined. In tests to compare removal efficiency between new membrane and membrane which had been used, virtually no differences occurred.
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Hydro/Solvothermal Synthesis, Structures and Properties of Metal-Organic Frameworks Based on S-Block Metals
… ionic in nature due to large differences in electronegativity. The s-block elements can form low density frameworks which could increase the gas uptake capacity of small molecules.</p> <p>This work focuses on synthesis of new metal organic frameworks (MOFs) using s-block metals. Different …
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Elucidation of the aqueous equilibrium system of IrH₂(PMe₃)₃Cl and periodic trends of the iridium (III) dihydrido tris(trimethylphosphino) series, IrH₂(PMe₃)₃X
… that linear relationships exist between the electronegativity of the ligand, X, and the ¹H and ³¹P NMR chemical shifts of the hydrides and the phosphines for the complexes, IrH₂(PMe₃)₃X. These relationships are consistent with the findings of Birnbaum.
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The ring-opening polymerization of cyclosiloxanes in the presence of bis ([alpha], [omega]-aminopropyl)-1,3-tetramethyldisiloxane
… weight, catalyst type and concentration. Due to electronegativity differences, the cyclic tetramer was found to react more quickly than the disiloxane under all conditions studied. This work was extended to the study of polydimethyl-co-diphenylsiloxane oligomers, prepared by the ring-opening …
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Étude de l'adsorption du HF à la surface de la glace
… Pauling and Giguere. According to Pauling, the electronegativity of the halogen atom A, which is largest for the fluorine atom, determines the relative stability of the molecular species, HA (aq), versus the ionic products, A' (aq> in water at 25 °C. Alternatively, Giguere, on the basis of his …
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