Search results for "Reactivity"
showing 10 items of 880 documents
Factors influencing structural heat-induced structural relaxation of dissolved organic matter
2018
Abstract Physical and chemical structure affect properties of dissolved organic matter (DOM). Recent observations revealed that heating and cooling cycles at higher temperature amplitude lead to a change in DOM physical conformation assumingly followed by a slow structural relaxation. In this study, changes at lower temperature amplitudes and their relation to DOM composition were investigated using simultaneous measurements of density and ultrasonic velocity in order to evaluate the adiabatic compressibility, which is sensitive indicator of DOM structural microelasticity. Six fulvic acids (FAs) having various origins were analyzed at concentrations of 0.12, 0.6 and 1.2 g L−1 and at differe…
Reactivity of arsenic compounds on trapping masses and role of the active phase
2019
The aim of the thesis is to study the reactivity of organic arsenic compounds on various recovery masses and to identify the role of the nature of the active phase and the reaction mechanisms involved. The active phase is composed of metals (Ni, Co, Mo, Cu, Zn, Fe, etc.), pure or in a mixture, in the reduced state or in the sulphide state. The selection of the metallic phases will be carried out by molecular modeling "ab initio", and the synthesis by impregnation of metallic salts on mesoporous aluminas). The reactivity of the solids will be studied in a static reactor on simplified model loads, with kinetic monitoring. The advanced characterization of the solids after synthesis and after r…
Microstructure-process relationship and reactivity at the nanoscale : a molecular dynamics study of Ni, Ni-Al, and Ti-Al metallic systems
2023
The process-microstructure relationship is central in materials science because the microstructure will determine the properties of the materials developed by the processes. In our work, we focused on different metallurgical processes by adopting a description at the atomic scale. This approach allows us to detect the elementary mechanisms that are at the origin of the observed microstructures without having to postulate macroscopic mechanisms or estimate the associated parameters. In this respect, molecular dynamics simulations provide a tool for "in-situ" observation of metallic systems as long as an atomic interaction potential is available. The originality of our approach consists in mo…
Modeling Tyrosinase and Catecholase Activity Using New m-Xylyl-Based Ligands with Bidentate Alkylamine Terminal Coordination
2012
Chemical model systems possessing the reactivity aspects of both tyrosinase and catechol oxidase are presented. Using two m-xylyl-based ligands providing bidentate alkylamine terminal coordination, 1,3-bis[(N,N-dimethylaminoethyl)aminomethyl]benzene (L(H,H)) and 1,3-bis[(N,N,N'-trimethylaminoethyl)aminomethyl]benzene (L(Me,Me)), four new dicopper(I) complexes, [Cu(I)(2)(L(H,H))(MeCN)(4)][ClO(4)](2) (1), [Cu(I)(2)(L(H,H))(PPh(3))(2)(MeCN)(2)][ClO(4)](2) (2), [Cu(I)(2)(L(Me,Me))(MeCN)(2)][ClO(4)](2) (3), and [Cu(I)(2)(L(Me,Me))(PPh(3))(2)][ClO(4)](2) (4), have been synthesized and characterized. Complex 2 has been structurally characterized. Reaction of the dicopper(I) complex 3(2+) with diox…
Asthma after consumption of snails in house-dust-mite-allergic patients: a case of IgE cross-reactivity
1996
A group of 28 patients from Italy was studied who had asthma after consumption of snail. All patients also had asthma and/or rhinitis caused by house-dust mite. RAST analyses confirmed the combined sensitization to snail and mite. In a few sera, IgE antibodies reactive with other foods of invertebrate origin (mussel and shrimp) were detected. RAST inhibition showed that most IgE antibodies against snail were cross-reactive with house-dust mite. In contrast, the mite RAST was not significantly inhibited by snail. This indicates that house-dust mite was the sensitizing agent. Immunoblot analyses revealed multiple bands in snail extract recognized by IgE. In contrast to what has been described…
Toward an understanding of the 1,3-dipolar cycloaddition between diphenylnitrone and a maleimide:bisamide complex. A DFT analysis of the reactivity o…
2007
Abstract The 1,3-dipolar cycloaddition between diphenylnitrone and a maleimide:bisamide complex has been studied using density functional theory (DFT) methods at the B3LYP/6-31G∗ level. The molecular recognition of the bisamide receptor to maleimide favors the formation of the complex through three hydrogen bonds. However, they are not able to produce an efficient acceleration of the cycloaddition because the symmetric substitution of the dipolarophile sites. This poor capability is discussed in base of the transition state structures and the analysis of the reactivity indexes of the reagents.
Gamma-valerolactone from levulinic acid and its esters: Substrate and reaction media determine the optimal catalyst
2021
13 figures, 7 tables.-- © 2021. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0
Rapid Surface Functionalization of Hydrogen-Terminated Silicon by Alkyl Silanols
2017
Surface functionalization of inorganic semiconductor substrates, particularly silicon, has focused attention toward many technologically important applications, involving photovoltaic energy, biosensing and catalysis. For such modification processes, oxide-free (H-terminated) silicon surfaces are highly required, and different chemical approaches have been described in the past decades. However, their reactivity is often poor, requiring long reaction times (2-18 h) or the use of UV light (10-30 min). Here, we report a simple and rapid surface functionalization for H-terminated Si(111) surfaces using alkyl silanols. This catalyst-free surface reaction is fast (15 min at room temperature) and…
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.
2015
A computational and conceptual density functional theory (DFT) study on the mechanism of molecular hydrogen activation by a set of three frustrated Lewis pairs (FLPs) was performed at the ωB97X-D/6-311G(d,p) level of theory. A reduced model and other two prototypes derived from experimental data, based on the donor nitrogen and acceptor boron atoms, were used. Analysis based on the energy results, geometries and the global electron density transfer at the TSs made it possible to obtain some interesting conclusions: (i) despite the well-known very low reactivity of molecular hydrogen, the catalytic effectiveness of the three FLPs produces reactions with almost unappreciable activation energi…
Synthesis, reactivity, crystal structures and catalytic activity of new chelating bisimidazolium-carbene complexes of Rh
2003
A series of new bridging, chelating and pincer N-heterocyclic carbenes of RhI and RhIII have been obtained under mild conditions. The compounds have been fully characterised and their crystal structures determined. The chelate-pincer coordination of the ligands means that the stability of these compounds is significantly greater than other carbene complexes of Rh. The compounds have been tested in catalytic reactions such as hydrogen transfer from alcohols to ketones, and hydrosilylation of terminal olefins and alkynes; they show a high activity for both processes. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)