Search results for " INO"
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DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts
2020
Abstract The reactivity pattern of the MnO2 catalyst in the selective aerobic oxidation of benzyl alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and activation barriers on a model Mn4O8 cluster. DFT calculations predict high reactivity of defective Mn(IV) sites ruling a surface redox mechanism, L-H type, involving gas-phase oxygen. Bare and promoted (i.e., CeOx and FeOx) MnOx materials with high surface exposure of Mn(IV) sites were synthesized to assess kinetic and mechanistic issues of the selective aerobic oxidation of benzyl alcohol on real catalysts (T, 333–363 K). According to DFT predictions, the experimental study shows: i) comparable activity…
Synthesis, Characterization, and Cu(2+) Coordination Studies of a 3-Hydroxy-4-pyridinone Aza Scorpiand Derivative.
2016
The synthesis, acid-base behavior, and Cu(2+) coordination chemistry of a new ligand (L1) consisting of an azamacrocyclic core appended with a lateral chain containing a 3-hydroxy-2-methyl-4(1H)-pyridinone group have been studied by potentiometry, cyclic voltammetry, and NMR and UV-vis spectroscopy. UV-vis and NMR studies showed that phenolate group was protonated at the highest pH values [log K = 9.72(1)]. Potentiometric studies point out the formation of Cu(2+) complexes of 1:2, 2:2, 4:3, 1:1, and 2:1 Cu(2+)/L1 stoichiometries. UV-vis analysis and electrochemical studies evidence the implication of the pyridinone moieties in the metal coordination of the 1:2 Cu(2+)/L1 complexes. L1 shows …
Thermal Properties, Raman Spectroscopy and Tem Images of Neutron-Bombarded Graphite
2013
Neutron-irradiated graphite to a total dose of 3.6 × 1016 n cm−2 was studied by DSC, Raman spectroscopy and transmission electron microscopy (TEM). The Wigner energy of neutron-irradiated graphite was 9.5 J/g as measured by DSC; it was released with an exothermal peak at 220°C. The Raman spectroscopy has confirmed the expected effect caused by neutron irradiation of the graphite substrate. The TEM imaging has shown that neutron-irradiated graphite can be effectively exfoliated by sonication in comparison to pristine graphite, which under similar conditions does not exfoliate at all. The interstitial Frenkel defects in neutron-irradiated graphite are intercalated between the graphene layers …
Acetylcholine-responsive cargo release using acetylcholinesterase-capped nanomaterials
2019
[EN] Mesoporous silica nanoparticles capped with acetylcholinesterase, through boronic ester linkages, selectively release an entrapped cargo in the presence of acetylcholine.
Bis[S-hexyl 3-(thiophen-2-ylmethylidene)dithiocarbazato-κ2N3,S]palladium(II)
2016
In the title complex, [Pd(C12H17N2S3)2], the PdIIatom exhibits a square-planar coordination geometry with theN,S-chelating ligands arranged in atransconfiguration. Intramolecular C—H...S hydrogen bonds are observed. In the crystal, molecules are linked by weak C—H...N hydrogen-bond interactions, forming chains parallel to thebaxis.
The Effect of Interferences on the Uptake of Heavy Metals by Sodium (iron) Titanates from Waste Water
2007
Sodium hexatitanate, sodium trititanate, sodium nonatitanate, and a new iron doped sodium nonatitanate were synthesized. Common interferences present in waste waters that hinder the removal of heavy metals by these ion exchangers were investigated. The presence of K+, Mg2+ and Ca2+ at 0.001-0.05 M concentration had minor effect on the amount of Pb2+, Cr3+, and Ni2+ uptake. EDTA on the other hand, interferes tremendously with the metal uptake. Both in ternary and in single system, the selectivity series is in the order: Pb2+>Cr3+>Ni2+. This order changed to Cr3+>Pb2+>Ni2+, in the presence of 0.001-0.1 M EDTA at pH 5.
Mass spectrometric studies on pyridine-piperazine-containing ligands and their complexes with transition metals formed in solution.
2001
Electrospray ionization (ESI) and matrix-assisted laser desorption/ionization (MALDI) methods were used to study open-chain piperazine-containing ligands (L) and their complexes formed with transition-metal salts. ESI and MALDI measurements were performed with a Fourier transform ion cyclotron resonance (FT-ICR) and a time-of-flight (TOF) mass spectrometer, respectively. Only singly charged complexes, between one ligand and one or several metal ions, were formed in the ESI measurements. Because the net charge was always one, one or several counterions were attached to the complex. Under ESI conditions, the complexes formed between the ligands and metal (Co, Ni, Cu, and Cd) salts were [L + M…
Long-Term Stability of TiS2–Alkylamine Hybrid Materials
2022
Layered TiS2 intercalated with linear alkylamines has recently attracted significant interest as a model compound for flexible n-type thermoelectric applications, showing remarkably high power factors at room temperature. The thermal and, particularly, environmental stability of such materials is, however, a still an open challenge. In this paper, we show that amine-intercalated TiS2 prepared by a simple mechanochemical process is prone to chemical decomposition through sulfur exsolution, and that the presence of molecular oxygen is likely to mediate the decomposition reaction. Through computational analysis of the possible reaction pathways, we propose that Ti-N adducts are formed as a con…
Eco-friendly cavity-containing iron oxides prepared by mild routes as very efficient catalysts for the total oxidation of VOCs
2018
Iron oxides (FeOx) are non-toxic, non-expensive and environmentally friendly compounds, which makes them good candidates for many industrial applications, among them catalysis. In the present article five catalysts based on FeOx were synthesized by mild routes: hydrothermal in subcritical and supercritical conditions (Fe-HT, Few200, Few450) and solvothermal (Fe-ST1 and Fe-ST2). The catalytic activity of these catalysts was studied for the total oxidation of toluene using very demanding conditions with high space velocities and including water and CO2 in the feed. The samples were characterized by X-ray diffraction (XRD), scanning and high-resolution transmission electron microscopy (SEM and…
Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
2005
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case of large molecules that contain a M\"ossbauer active metal center. Recent applications to iron-sulfur proteins, to iron(II) spin crossover complexes and to tin-DNA complexes are discussed. Special emphasis is given to the combination of nuclear inelastic scattering and density functional calculations.