Search results for " hydrogen"
showing 10 items of 319 documents
DFT study of N–H···O hydrogen bond between model dehydropeptides and water molecule
2013
The strength of the hydrogen bond formed between a water molecule and two α,β-dehydroalanine derivatives including Ac-ΔAla-NMe2 (1) and Ac-ΔAla-NHMe (2) in comparison with standard amino acid Ac-Ala-NMe2 (3) is studied by density functional theory (with M06-2X and B3LYP functionals). Calculations were conducted for two different conformations of the peptides: extended (C5) and bent (β) with polyproline II backbone dihedral angles. The obtained results show that both dehydro and standard peptides in bent conformation form stronger hydrogen bonds with water than in the extended ones. Moreover, due to higher polarity of the N–H group of α,β-dehydroalanine residues, the H-bond in their complexe…
An efficient one pot transfer hydrogenation and N-alkylation of quinolines with alcohols mediated by Pd/C/Zn
2012
A Pd/C/Zn mixture with alcohols has been revealed to be an efficient transfer hydrogenation system to quinolines. Furthermore, the metals mixture is able to activate alcohols as N-alkylating agents in a hydrogen autotransfer process. 1,2,3,4-Tetrahydroquinolines and N-alkylated tetrahydroquinolines from quinolines have been obtained with excellent yields in one step.
ENANTIOSELECTIVE REDUCTION OF PROCHIRAL KETONES PROMOTED BY AMINO AMIDE RUTHENIUM COMPLEXES: A DFT STUDY
2021
International audience; The origin of enantioselectivity in the reaction of chiral Ru amino amide complexes in the asymmetric transfer hydrogenation of acetophenone was investigated using DFT calculations. For the most stable active catalysts, the full free energy profiles for the reaction were calculated according to the concerted hydrogen transfer mechanism. We succeeded in reproducing the experimentally observed enantioselectivity for the studied Ru amino amide complexes. Our results indicate that the high enantioselectivity can be explained by a stabilizing CH-π interaction existing between the phenyl group of acetophenone and the aromatic substituent of the catalyst, which plays a sign…
Ti(iv)-amino triphenolate complexes as effective catalysts for sulfoxidation
2010
C 3 -symmetric Ti (IV) amino triphenolate complexes efficiently catalyze, without previous activation and in excellent yields, the oxidation of sulfides at room temperature, using both CHP and the more environment friendly aqueous hydrogen peroxide as terminal oxidants, with catalyst loadings down to 0.01%. The Ti(IV) catalysts and the intermediate Ti(IV)-peroxo complexes have been characterized in solution by 1H NMR and ESI-MS techniques and via density functional studies.
Hydrogen in the gas plume of an open-vent volcano, Mount Etna, Italy
2011
[1] We report here on the first hydrogen determinations in the volcanic gas plume of Mount Etna, in Italy, which we obtained during periodic field surveys on the volcano's summit area with an upgraded MultiGAS. Using a specific (EZT3HYT) electrochemical sensor, we resolved H2 concentrations in the plume of 1–3 ppm above ambient (background) atmosphere and derived H2-SO2 and H2-H2O plume molar ratios of 0.002–0.044 (mean 0.013) and 0.0001–0.0042 (mean 0.0018), respectively. Taking the above H2-SO2 ratios in combination with a time-averaged SO2 flux of 1600 Gg yr−1, we evaluate that Etna contributes a time-averaged H2 flux of ∼0.65 Gg yr−1, suggesting that the volcanogenic contribution to the…
Identification of passive layers on Co in Alkaline solutions by photocurrent spectroscopy
2005
The photoelectrochemical behavior of passive films on Co has been studied as a function of the polarizing voltage and electrolyte composition. Passive layers formed at 0 V (standard hydrogen electrode, SHE) in 0.1 M NaOH consisted of Co(OH) 2 , whose bandgap value has been found to be 1.85 eV. Higher bandgap values (2.75 eV) have been measured for passive films formed in borate buffer at 0 V (SHE), which are mainly consist of CoO. The Eg values have been related to the film composition on the basis of a correlation between the bandgap of passive films and the electronegativity of their constituents.
Observations of molecular hydrogen (H2) mixing ratio and stable isotopic composition (deuterium content) at the Cabauw tall tower in the Netherlands
2016
This zip file contains the final corrected data that were used for the journal article "Observations of molecular hydrogen mixing ratio and stable isotopic composition at the Cabauw tall tower in the Netherlands" by Batenburg et al., Atmospheric Environment, 2016, doi:10.1016/j.atmosenv.2016.09.058 Please cite the original AtmosEnv article when using these data. The paper also contains more information about how these data were collected and calibrated, and on how the quality control flags were assigned. All samples were collected at the Cabauw tower, at the CESAR site (51.971° N, 4.927° E, http://www.cesar-observatory.nl/). H2 and deltaD(H2) are calibrated using one to four laboratory re…
R-Roscovitine (Seliciclib) prevents DNA damage-induced cyclin A1 upregulation and hinders non-homologous end-joining (NHEJ) DNA repair.
2010
Abstract Background CDK-inhibitors can diminish transcriptional levels of cell cycle-related cyclins through the inhibition of E2F family members and CDK7 and 9. Cyclin A1, an E2F-independent cyclin, is strongly upregulated under genotoxic conditions and functionally was shown to increase NHEJ activity. Cyclin A1 outcompetes with cyclin A2 for CDK2 binding, possibly redirecting its activity towards DNA repair. To see if we could therapeutically block this switch, we analyzed the effects of the CDK-inhibitor R-Roscovitine on the expression levels of cyclin A1 under genotoxic stress and observed subsequent DNA damage and repair mechanisms. Results We found that R-Roscovitine alone was unable …
Cavitation of electron bubbles in liquid parahydrogen
2011
Within a finite-temperature density functional approach, we have investigated the structure of electron bubbles in liquid parahydrogen below the saturated vapour pressure, determining the critical pressure at which electron bubbles explode as a function of temperature. The electron-parahydrogen interaction has been modelled by a Hartree-type local potential fitted to the experimental value of the conduction band-edge for a delocalized electron in pH(2). We have found that the pressure for bubble explosion is, in absolute value, about a factor of two smaller than that of the homogeneous cavitation pressure in the liquid. Comparison with the results obtained within the capillary model shows t…
DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds
2008
We have tested several computational protocols, at the nonrelativistic DFT level of theory, for the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) spin-spin coupling constants in di- and trimethyltin(IV) derivatives with various ligands. Quite a good agreement with experimental data has been found with several hybrid functionals and a double-zeta basis set for a set of molecules comprising tetra-, penta-, and hexa-coordinated tin(IV). Then, some of the protocols have been applied to the calculation of the 2J(119Sn, 1H) of the aquodimethyltin(IV) ion and dimethyltin(IV) complex with D-ribonic acid and to the calculation of 1J(119Sn, 13C) and 2J(119Sn, 1H) of the dimethyltin(IV)-glycylglycin…