Search results for "BUT"
showing 10 items of 11475 documents
Adaptive Finite Temperature String Method in Collective Variables.
2017
Here we present a modified version of the on-the-fly string method for the localization of the minimum free energy path in a space of arbitrary collective variables. In the proposed approach the shape of the biasing potential is controlled by only two force constants, defining the width of the potential along the string and orthogonal to it. The force constants and the distribution of the string nodes are optimized during the simulation, improving the convergence. The optimized parameters can be used for umbrella sampling with a path CV along the converged string as the reaction coordinate. We test the new method with three fundamentally different processes: chloride attack to chloromethane…
A tribute to Professor Juan Faus Payá
2018
International audience; Pas de résumé
Formation of dibutyl carbonate and butylcarbamate via CO2 insertion in titanium(IV) butoxide and reaction with n-butylamine
2016
Abstract The species resulting from insertion of 12CO2 and 13CO2 into titanium(IV) butoxide is for the first time fully characterized by means of infrared and nuclear magnetic resonance spectroscopy. Results show formation of Ti-monobutylcarbonate, that easily undergoes nucleophilic attack by an aliphatic amine. The hydrolysis of the resulting species produces butylcarbamate and dibutylcarbonate as the only main products. Characterization results of the carbonate-like adduct, along with its reactivity with amine molecules open the route to new ways of CO2 utilization as building block for valuable organic compounds.
Hierarchical Beta zeolites as catalysts in a one-pot three-component cascade Prins–Friedel–Crafts reaction
2020
Hierarchical Beta zeolites obtained from concentrated reaction mixtures (H2O/Si = 2.5–7.0) in the presence of CTAB and their conventional and nanosponge analogues were investigated in a one-pot cascade environmentally friendly Prins–Friedel–Crafts reaction of butyraldehyde with 3-buten-1-ol and anisole under mild conditions (60 °C). The highest yields of the desired products with 4-aryltetrahydropyran structure were achieved when using hierarchical zeolites characterised by well-developed mesoporosity (facilitating the formation of bulky intermediates and products) and by an increased fraction of highly accessible (evaluated by TTBPy method) medium-strength Bronsted acid sites. Acid sites w…
Iron( ii ) and cobalt( ii ) complexes based on anionic phenanthroline-imidazolate ligands: reversible single-crystal-to-single-crystal transformations
2018
A series of low-spin FeII and CoII complexes based on phenanthroline-imidazolate (PIMP) ligands are reported. The FeII complex (H9O4)[Fe(PIMP)3]·(C4H10O)2(H2O) (1a) shows reversible crystalline phase transformations to afford two new phases (H9O4)[Fe(PIMP)3]·(H2O) (1b) and (H9O4)[Fe(PIMP)3]·(C8H18O)(C4H10O)(H2O) (1c) by release of diethyl ether and absorption of diethyl/dibutyl ether, respectively. This reversible uptake/release of solvent molecules is a clear example of single-crystal-to-single-crystal transformation involving a discrete metal complex. On the other hand, the corresponding CoII complex (H9O4)[Co(PIMP)3]·(C4H10O)2(H2O)2 (2) does not exhibit similar phase transformations. In …
Electrochemical and spectroelectrochemical studies of β-phosphorylated Zn porphyrins
2013
The electrochemical and spectroelectrochemical properties of two β-phosphorylated Zn porphyrins, [2-diethoxyphosphoryl-5,10,15,20-tetraphenylporphyrinato]zinc (1) and [2-diisopropoxyphosphoryl-5,10,15,20-tetraphenylporphyrinato]zinc (2), are reported in CH 2 Cl 2 and PhCN containing tetrabutylammonium perchlorate (TBAP) or tetrabutylammonium hexafluorophosphate (TBAPF6) as supporting electrolyte. Under certain solution conditions, three one-electron reductions are observed, with the last process being attributed to the product of a chemical reaction following formation of the porphyrin dianion. Two or three oxidations are observed for the same compounds, again depending upon the solution c…
Surface sediment dynamics along the shore of Hammamet Gulf (Tunisia, southern Mediterranean)
2016
International audience; In the summer of 2015 the authors analysed grain size and surface sediment composition through high spatial resolution from samples taken at 53 stations along the Hammamet coast (southern Mediterranean Sea). The Acoustic Doppler Current Profiler deployed in this study showed that the surface current flows toward the north-east, parallel to the coast at a maximum speed along the main axis of about 5.9 cm s−1. Near the bottom the current flows toward the north-west at a maximum speed of 2.2 cm s−1. The tide plays a relatively small role in water circulation in Hammamet Gulf. Spatial distribution of particle size, along with speed and current direction analysis, furnish…
Flow resistance equation for rills
2017
In this paper, a new flow resistance equation for rill flow was deduced applying dimensional analysis and self‐similarity theory. At first, the incomplete self‐similarity hypothesis was used for establishing the flow velocity distribution whose integration gives the theoretical expression of the Darcy–Weisbach friction factor. Then the deduced theoretical resistance equation was tested by some measurements of flow velocity, water depth, cross section area, wetted perimeter, and bed slope carried out in 106 reaches of some rills shaped on an experimental plot. A relationship between the velocity profile, the channel slope, and the flow Froude number was also established. The analysis showed …
Budyko’s Based Method for Annual Runoff Characterization across Different Climatic Areas: an Application to United States
2018
Runoff data knowledge is of fundamental importance for a wide range of hydrological, ecological, and socioeconomic applications. The reconstruction of annual runoff is a fundamental task for several activities related to water resources management, especially for ungauged basins. At catchment scales, the Budyko's framework provides an extremely useful and, in some cases, accurate estimation of the long-term partitioning of precipitation into evapotranspiration and runoff as a function of the prevailing climatic conditions. Recently the same long-term partitioning rules have been successfully used to describe water partitioning also at the annual scale and calculate the annual runoff distrib…
Analysis of directional effects on atmospheric correction
2013
Abstract Atmospheric correction in the Visible and Near Infrared (VNIR) spectral range of remotely sensed data is significantly simplified if we assume a Lambertian target. However, natural surfaces are anisotropic. Therefore, this assumption will introduce an error in surface directional reflectance estimates and consequently in the estimation of vegetation indexes such as the Normalized Difference Vegetation Index (NDVI) and the surface albedo retrieval. In this paper we evaluate the influence of directional effects on the atmospheric correction and its impact in the NDVI and albedo estimation. First, we derived the NDVI and surface albedo from data corrected assuming a Lambertian surface…