Search results for "Proton"
showing 10 items of 5886 documents
A DFT study of IRMOF-3 catalysed Knoevenagel condensation
2011
It has been recently reported that IRMOF-3 [Gascon et al., J. Catal, 2009, 261, 75] may behave as a basic catalyst, active in the Knoevenagel condensation. In particular, it has been shown that the basicity of aniline-like amino moieties is enhanced, along with the catalytic activity, when incorporated into MOF structures. The computational study here was aimed at finding possible atomistic explanations of the increased basicity and catalytic activity of the IRMOF-3 embedded aniline groups, experimentally claimed. It was, moreover, aimed at guessing a reaction mechanism for the IRMOF-3 catalysed Knoevenagel condensation of benzaldehyde and ethyl-cyanoacetate. Within the DFT framework we hav…
Theoretical study of the mechanism of branching rearrangement of carbenium ions
1996
Abstract Owing to the practical interest of the acid catalyzed isomerization reactions of hydrocarbons, the mechanism of the branching rearrangements of C 4 H 9 + and C 5 H 11 + carbenium ions has been studied theoretically using ab initio methods which include electron correlation and extended basis sets. It has been found that the protonated cyclopropane-type species does not appear as a common intermediate for these reactions, since it is a transition state and not a minimum on the potential energy surfaces studied. In the case of C 4 H 9 + cation, the protonated methyl-cyclopropane ring is the transition state for the carbon scrambling reaction in the secondary n-butyl cation, while the…
Structural dynamics in F1ATPase during the first reaction cycle of ATP hydrolysis
1991
Abstract The velocity of ATP hydrolysis, catalyzed by purified F 1 ATPase from Micrococcus luteus , was decelerated on decreasing the temperature. At 13′C one reaction cycle is completed after 20 s. Hydrolysis was triggered upon rapid mixing of the enzyme with ATP. During the first reaction cycle, succeeding structural alterations of the F 1 ATPase were traced by time resolved X-ray scattering. The scattering spectra obtained from consecutive intervals of 1 s, revealed the F 1 ATPase to pass a conformational state exhibiting an expanded (6%) molecular shape. The expanded state was observed between 45% and 65% of the time required to complete the reaction cycle. This pointx out a conformatio…
Theoretical Elucidation of β-O-4 Bond Cleavage of Lignin Model Compound Promoted by Sulfonic Acid-Functionalized Ionic Liquid
2019
While the depolymerization of lignin to chemicals catalyzed by ionic liquids has attracted significant attention, the relevant molecular mechanism, especially the cleavage of specific bonds related to efficient depolymerization, still needs to be deeply understood for the complexity of this natural aromatic polymer. This work presents a detailed understanding of the cleavage of the most abundant β-O-4 bond in the model system, guaiacylglycerol β-guaiacyl ether, by a Brønsted acidic IL (1-methyl-3-(propyl-3-sulfonate) imidazolium bisulfate ([C3SO3Hmim][HSO4]) using density functional theory calculation and molecular dynamics simulation. It has been found that [C3SO3Hmim][HSO4] generates zwit…
Measurement of theE2/M1Ratio in theN→ΔTransition Using the Reactionp(γ→,p)π0[Phys. Rev. Lett. 78, 606 (1997)]
1997
The small electric quadrupole $E2$ amplitude of the predominantly magnetic dipole $M1$ $p\ensuremath{\rightarrow}\ensuremath{\Delta}(1232)$ transition has been measured using 270 to 420 MeV tagged linearly polarized photons in the $p(\stackrel{\ensuremath{\rightarrow}}{\ensuremath{\gamma}},p){\ensuremath{\pi}}^{o}$ reaction at the Mainz Microtron MAMI. Differential cross sections and photon asymmetries were determined by measuring the recoil proton in the cylindrically symmetric $4\ensuremath{\pi}$ detector DAPHNE. From the proton angular distributions the ratio $E2/M1\phantom{\rule{0ex}{0ex}}=\phantom{\rule{0ex}{0ex}}\ensuremath{-}(2.5\ifmmode\pm\else\textpm\fi{}0.2\ifmmode\pm\else\textpm\…
Dynamics of pistachio oils by proton nuclear magnetic resonance relaxtion dispersion
2011
A number of pistachio oils were selected in order to test the efficacy of nuclear magnetic resonance relaxation dispersion (NMRD) technique in the evaluation of differences among oils (1) obtained from seeds subjected to different thermal desiccation processes, (2) retrieved from seeds belonging to the same cultivar grown in different geographical areas and (3) produced by using seed cultivars sampled in the same geographical region. NMRD measures relaxation rate values which are related to the dynamics of the chemical components of complex food systems. Results not only allowed to relate kinematic viscosity to relaxometry parameters but also were successful in the differentiation among the…
Comparing different processing methods in apple slice drying. Part 2 solid-state Fast Field Cycling 1H-NMR relaxation properties, shrinkage and chang…
2019
The objective of this paper was to study the effects of different drying methods that are: microwave (MW), hot air (HA) and a combination of both (HY), on the 1H-NMR relaxation properties, shrinkage and volatile compounds of Golden Delicious apple slices. Fast field cycling NMR relaxometry reveals that the HA samples dried at different temperatures (65 and 75 °C) appear to contain less restrained water as compared to the sample obtained by MW heating at the same temperatures. In fact, the longitudinal relaxation rates (T1) of the water molecules in the HA dried slices resulted shorter than those measured for the MW dried samples, thereby revealing that in the MW slices, water molecules beha…
Solid-state 1H-NMR relaxation properties of the fruit of a wild relative of eggplant at different proton Larmor frequencies
2009
1H longitudinal relaxation time profiles (T1) at different proton Larmor frequencies were registered for a solid state plant tissue by using fast field cycling (FFC) nuclear magnetic resonance (NMR) spectroscopy. T1 distributions were obtained and the curves deconvoluted in order to differentiate among the different T1 components. Among the components, two were assigned to hydrophobic (e.g. fatty acids) and hydrophilic (e.g. saccharides) molecular systems, whereas the remaining others were attributed to bulk and bound water. This paper showed for the first time solid state FFC-NMR spectroscopy applied to plant tissue, and revealed that relaxometry is a very promising technique for studying …
Liposomes as nonspecific nanocarriers for 5-Fluorouracil in the presence of cyclodextrins
2021
Abstract 5-Fluorouracil (5-FU) is one of anticancer drugs with broad activity. Due to its severe side effects, recent studies concentrate on new ways of directed 5-FU delivery and its release in ill tissue. One of selective carriers could be cyclodextrins and liposomes. The combination of novel methods, leading to formation of inclusion complexes (IC) between host molecule of β-cyclodextrin (β-CD) or 2-hydroxypropyl-β-cyclodextrin (HP-β-CD) and 5-FU guest and its subsequent encapsulation in dipalmitoylphosphatidylcholine (DPPC) liposomes is studied experimentally in the present work. Several methods are applied to proof the encapsulation of the analysed drug and its release over time at 37 …
Double cross-linked polyetheretherketone proton exchange membrane for fuel cell
2012
Abstract The proton exchange membrane based on polyetheretherketone was prepared via two steps of cross-linking. The properties of the double cross-linked membrane (water uptake, proton conductivity, methanol permeability and thermal stability) have been investigated for fuel cell applications. The prepared membrane exhibited relatively high proton conductivity, 3.2 × 10 −2 S cm −1 at room temperature and 5.8 × 10 −2 S cm −1 at 80 °C. The second cross-linking significantly decreased the water uptake of the membrane. The performance of direct methanol fuel cell was slightly improved as compared to Nafion ® 117 due to its low methanol permeability. The results indicated that the double cros…