Search results for "Surfaces"
showing 10 items of 2837 documents
Room temperature hysteretic spin crossover in a new cyanoheterometallic framework.
2019
A new iron(II)-based spin-crossover compound with thermal hysteresis operating under ambient conditions is reported. This complex exhibits a high reproducibility of the spin transition in many successive thermal cycles, stability of both spin states at room temperature and an attractive operational temperature range.
Shape-Dependence of Pd Nanocrystal Carburization during Acetylene Hydrogenation
2015
This interdisciplinary work combines the use of shape- and size-defined Pd nanocrystals (cubes of 10 and 18 nm, and octahedra of 37 nm) with in situ techniques and DFT calculations to unravel the dynamic phenomena with respect to Pd reconstruction taking place during acetylene hydrogenation. Notably, it was found that the reacting Pd surface evolved at a different pace depending on the shape of the Pd nanocrystals, due to their specific propensity to form carbides under reaction conditions. Indeed, Pd cubes (Pd(100)) reacted with acetylene to form a PdC0.13 phase at a rate roughly 6-fold higher than that of octahedra (Pd(111)), resulting in nanocrystals with different degrees of carburizati…
Inhibitoren der Korrosion (14). pH-Wert-Änderungen in Suspensionen von Eisen in 0, 2 m NaCl-Lösungen unter den Bedingungen der Sauerstoffkorrosion
1971
In einer geeigneten Apparatur werden in Suspensionen von Eisen bei unterschiedlichen Reaktionsbedingungen die pH-Werte laufend bestimmt. Es wurden folgende Ergebnisse erhalten: 1 In einer Suspension van 25 g Carbonyleisenpulver in 100 m reinem Wasser andert sich weder unter N2 nach unter O2 der PH-Wert. 2 Schuttelt man 25 g Carbonyleisenpulver unter 100ml 0,2 m NaCl-Losung, so steigt innerhalb von drei bis acht Minuten der PH-Wert van 6,60 auf 9,4-9,6 an. 3 Durch Bestimmung der Menge an gelostem Fe(OH)2 und Umrechnung in pH-Einheiten kann gezeigt werden, das der pH-Wert-Anstieg zuruckgeht. Corrosion inhibitors (14) pH variations in suspensions of iron in 0.2 m NaCl solutions under condition…
Unexpected metal-free synthesis of trifluoromethyl arenes via tandem coupling of dicyanoalkenes and conjugated fluorinated sulfinyl imines
2021
A novel strategy for the synthesis of policyclic trifluoromethyl arenes has been devised. It involves a DBU-promoted tandem cycloaromatization reaction of dicyanoalkenes and fluorinated conjugated sulfinyl imines. This unprecedented transformation is a metal-free and air-tolerant process that takes place from readily available starting materials under mild reaction conditions.
Unveiling the reaction mechanism of novel copper N-alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity.
2020
Quantum chemical and multiscale calculations reveal the mechanistic pathway of two superoxide dismutase mimetic N-alkylated tetra-azacyclophane copper complexes with remarkable activity. The arrangement of the binding site afforded by the bulky alkyl substituents and the coordinated water molecule as a proton source play key roles in the reaction mechanism.
Über eine neue Methode zum Nachweis des als Primärprodukt der Autoxydation der Metalle Eisen, Nickel und Kobalt in Säure- und Salzlösungen gebildeten…
1971
H2O2 als Zwischenprodukt der Autoxydation (bzw. · OOH oder · OH) kann mit Hilfe der Phosphin-, Phosphinoxid- Methode bei Fe, Ni und Co wirksamer als mit Hilfe der Jodometrie erfast werden. In saurem Medium sind Tris-(m-aminophenyl)-phosphin (1), im alkalischen Bereich Tris-(p-carboxyphenyl)- phosphin (2) wirksame auch fur quantitative Bestimmungen geeignete Reagentien auf H2O2 · 1 und 2 reagieren bei hoheren Konzentrationen bis zu 20 ma1 schneller mit H2O2 als dieses mit der Eisengrenzflache. Ni und Co erzeugen mehr H2O2 als Fe. Bei Eisen entsteht im neutralen Medium mehr H2O2 als im sauren Bereich. Die unterschiedlichen Anfangsgeschwindigkeiten des Sauerstoffverbrauchs in sauerstoffhaltige…
Graphical Analysis of Electrochemical Impedance Spectroscopy of Two Consecutive Irreversible Electron Transfers. 1. Theoretical Study of the Anodic D…
2006
A general function for the faradaic impedance associated to a two consecutive single electron transfer mechanism followed by a irreversible first-order step has been obtained on the basis of formal kinetics. Kinetic parameters associated to this reaction mechanism can be obtained from the different kind of plots of the impedance function: Nyquist, Cole-Cole, and different Bode plots. A strategy for obtaining all parameters is suggested and analyzed on a detailed flowchart.
Microstructural study of titanium carbonitride elaborated by combustion synthesis
2007
Abstract The self-propagating high-temperature synthesis (S.H.S.) process, which is promising for the fabrication of ceramic materials, was chosen to elaborate titanium carbonitride materials. The influence of parameters such as nitrogen gas pressure and carbon ratio on the microstructure was studied. A single phase product of Ti(C,N) is obtained for a carbon ratio under 15 at.% and a nitrogen pressure of 36 MPa. The increase of the carbon ratio corresponds to a decrease of the maximum temperature reached during the synthesis. Time resolved X-ray diffraction measurements (TRXRD) with the synchrotron radiation were used to determine the reaction mechanisms. We could observe that the synthesi…
Dithiol-Induced Oligomerization of Thiol-Protected Gold Nanoclusters
2018
Controlled synthesis of nanostructure oligomers requires detailed understanding of their wet chemistry and the forces driving the polymerization process. In this paper, we report the main factors affecting the reaction yields of a dithiol-induced synthesis of covalently bound nanocluster dimers and oligomers and present a detailed analysis of possible reaction mechanisms. We synthesize the nanocluster oligomers using monodisperse para-mercaptobenzoic acid (p-MBA)-protected gold nanoclusters with a nominal composition of Au∼250(p-MBA)n to minimize ensemble effects on size, shape, and surface structure. Ligand exchange was performed on the nanoclusters with five different dithiol linkers: 5,5…
Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease.
2021
We present a detailed computational analysis of the binding mode and reactivity of the novel oral inhibitor PF-07321332 developed against the SARS-CoV-2 3CL protease. Alchemical free energy calculations suggest that positions P3 and P4 could be susceptible to improvement in order to get a larger binding strength. QM/MM simulations unveil the reaction mechanism for covalent inhibition, showing that the nitrile warhead facilitates the recruitment of a water molecule for the proton transfer step.