Search results for "010402 general chemistry"
showing 10 items of 6896 documents
Symmetry breaking in ligand-protected gold clusters probed by nonlinear optics
2016
The first hyperpolarizabilities of [Au25(SR)18](-1/0) and Au38(SR)24 clusters were determined by Hyper-Rayleigh Scattering. A strong dependence on the molecular symmetry was observed, and we explore two strategies to destroy the center of inversion in [Au25(SR)18](-1/0), protection by chiral ligands and alloying of the cluster with silver. This may open new avenues to applications of Au : SR clusters in second-order nonlinear optics.
Adsorption and Activation of Water on Cuboctahedral Rhodium and Platinum Nanoparticles
2017
Rh and Pt are widely used as the components in heterogeneous catalysts for multiple industrial applications. Because the metals are typically in the form of nanoparticles in real catalysts, it is important to carefully select models for the computational prediction of the catalytic properties. Here we report a first-principles study on the water activation, an important step in numerous catalytic reactions, using the finite-size Rh and Pt nanoparticle models and compare them to the extended surface models. We show that regardless of the model, adsorption and activation of water is practically identical for both metals, whereas the dissociation is energetically more favorable on Rh. The expe…
Task-Specific Organic Salts and Ionic Liquids Binary Mixtures: A Combination to Obtain 5-Hydroxymethylfurfural From Carbohydrates
2019
The increase in energy demand and depletion of fossil fuels are among major issues of modern society. Valorization and transformation of raw materials in products of industrial value represents a challenge. This justifies the growing interest of scientific research towards the identification of suitable media and methodologies able to pursue above goals, paying attention to matter of sustainability. On this subject, we studied sulfonic-acid functionalized diimidazolium salts as catalysts for the conversion of fructose and sucrose to 5-hydroxymethylfurfural (5-HMF) in an ionic liquid mixture. In general, using these salts allowed us to obtain 5-HMF in good yields from both substrates in mild…
High-Performance Lead-Acid Batteries Enabled by Pb and PbO2 Nanostructured Electrodes: Effect of Operating Temperature
2021
Lead-acid batteries are now widely used for energy storage, as result of an established and reliable technology. In the last decade, several studies have been carried out to improve the performance of this type of batteries, with the main objective to replace the conventional plates with innovative electrodes with improved stability, increased capacity and a larger active surface. Such studies ultimately aim to improve the kinetics of electrochemical conversion reactions at the electrode-solution interface and to guarantee a good electrical continuity during the repeated charge/discharge cycles. To achieve these objectives, our contribution focuses on the employment of nanostructured electr…
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
2019
In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The as-synthesized samples were characterized using X-ray diffraction, Rietveld refinement, field emission scanning electron microscopy (FE-SEM), Raman spectroscopy, and photoluminescence (PL) spectroscopy. To complement and rationalize the experimental results, first-principles calculations, at the density functional theory level, have been performed to analyze the band structure and density of states. In addition, a theoretical method based on the calculations of surface energie…
2-Methylresorcinarene: a very high packing coefficient in a mono-anion based dimeric capsule and the X-ray crystal structure of the tetra-anion
2016
Mono- and tetra-deprotonated 2-methylresorcinarene anions (1 and 2) as their trans-1,4-diammoniumcyclohexane (TDAC)2+ inclusion complexes are reported. The mono-anion forms a fully closed dimeric capsule [1·H2O·MeOH]22− with a cavity volume of 165 Å3 and (TDAC)2+ as the guest with an extremely high packing coefficient, PC = 84.2%, while the tetra-anion forms a close-packed structure with two structurally isomeric tetra-anions 2a and 2b with a 50 : 50 ratio in the crystal lattice. peerReviewed
Spin Crossover in Fe(II)–M(II) Cyanoheterobimetallic Frameworks (M = Ni, Pd, Pt) with 2-Substituted Pyrazines
2016
Discovery of spin-crossover (SCO) behavior in the family of Fe(II)-based Hofmann clathrates has led to a "new rush" in the field of bistable molecular materials. To date this class of SCO complexes is represented by several dozens of individual compounds, and areas of their potential application steadily increase. Starting from Fe(2+), square planar tetracyanometalates M(II)(CN)4(2-) (M(II) = Ni, Pd, Pt) and 2-substituted pyrazines Xpz (X = Cl, Me, I) as coligands we obtained a series of nine new Hofmann clathrate-like coordination frameworks. X-ray diffraction reveals that in these complexes Fe(II) ion has a pseudo-octahedral coordination environment supported by four μ4-tetracyanometallat…
N-[3-Methyl-1-phenyl-1-(1H-tetrazol-1-yl)butan-2-yl]acetamide
2016
In the molecule of the title compound, C14H19N5O, the dihedral angle formed between the tetrazole and phenyl rings is 68.39 (4)°. In the crystal, molecules are linked by N—H...N, C—H...N and C—H...O hydrogen bonds to form two-dimensional networks extending parallel to thebcplane.
Formation of Si/SiO2 Luminescent Quantum Dots From Mesoporous Silicon by Sodium Tetraborate/Citric Acid Oxidation Treatment
2019
We propose a rapid, one-pot method to generate photoluminescent (PL) mesoporous silicon nanoparticles (PSiNPs). Typically, mesoporous silicon (meso-PSi) films, obtained by electrochemical etching of monocrystalline silicon substrates, do not display strong PL because the silicon nanocrystals (nc-Si) in the skeleton are generally too large to display quantum confinement effects. Here we describe an improved approach to form photoluminescent PSiNPs from meso-PSi by partial oxidation in aqueous sodium borate (borax) solutions. The borax solution acts to simultaneously oxidize the nc-Si surface and to partially dissolve the oxide product. This results in reduction of the size of the nc-Si core …
Pressure-Dependent Tuning of Photoluminescence and Size Distribution of Carbon Nanodots for Theranostic Anticancer Applications
2020
Carbon nanodots (CDs) have recently attracted attention in the field of nanomedicine because of the biocompatibility, cost-effective nature, high specific surface, good near infrared (NIR) photothermal conversion into heat and tunable fluorescence properties, which have paved the way toward incorporating use of CDs into innovative anticancer theranostic platforms. However, a reliable synthesis of CDs with established and controlled physiochemical proprieties is precluded owing to the lack of full manipulation of thermodynamic parameters during the synthesis, thus limiting their use in real world medical applications. Herein, we developed a robust solvothermal protocol which allow fine contr…