Search results for "absorption spectroscopy"
showing 10 items of 828 documents
EXO-PLANETARY HIGH-TEMPERATURE HYDROCARBONS BY EMISSION AND ABSORPTION SPECTROSCOPY (e-PYTHEAS PROJECT)
2019
International audience; e-PYTHEAS is a multidisciplinary project which combines theoretical and experimental work with exoplanet modelling applications. It sits on the frontier between molecular physics, theoretical chemistry and astrophysics. It aims at enhancing our understanding of the radiative properties of hot gaseous media to allow for improved analysis and interpretation of the large mass of data available on the thousands of exoplanets and exoplanetary systems known to date. Our approach is to use theoretical research validated by laboratory experiments and to then inject it into models of the atmospheres of the giant gaseous planets in the solar system and other planetary systems.…
Electronic and Magnetic Study of Polycationic Mn-12 Single-Molecule Magnets with a Ground Spin State S=11
2010
International audience; The preparation, magnetic characterization, and X-ray structures of two polycationic Mn-12 single-molecule magnets (Mn12O12(bet)(16)(EtOH)(4)](PF6)(14)center dot 4CH(3)CN center dot H2O (1) and [Mn12O12(bet)(16)(EtOH)(3)(H2O)](PF6)(13)(OH)center dot 6CH(3)CN center dot EtOH center dot H2O (2) (bet = betaine = (CH3)(3)N+-CH2-CO2-) are reported. 1 crystallizes in the centrosymmetric P2/cspace group and presents a (0:2:0:2) arrangement of the EtOH molecules in its structure. 2 crystallizes in the noncentrosymmetric P (4) over bar space group with two distinct Mn-12 polycations, [Mn12O12(bet)(16)(EtOH)(2)(H2O)(2)](14+) (2A) and [Mn12O12(bet)(16)(EtOH)(4)](14+)(2B) per un…
A Study Using X-ray Absorption and Emission Spectroscopy of Dioxygen-Binding Xerogels Incorporating Cyclam Units Complexed with Copper Salts.
2005
X-ray absorption spectroscopy was used to elucidate how hybrid xerogels complexed with CuCl2 could reversibly bind molecular dioxygen. Difference EXAFS analyses at the Cu K-edge suggest that dioxygen could bridge two Cu atoms in a μ-η1:η1 peroxo-like conformation with unequal Cu···O distances. Only the short distance (RCu–O1 = 1.86 ± 0.01 A) was unambiguously determined and looks typical of a CuII site. The Cu···Cu internuclear distances would be rather long: RCu–Cu ≈ 4.0 A (3.9 A) for the oxygenated (oxygen-free) xerogels. Cl K-edge EXAFS spectra revealed the pre-existence in the oxygen-free xerogels of CuI sites with short Cl–Cu bonds (2.11 ± 0.03 A). Pentacoordinate CuII sites with a lon…
Reactive and organic halogen species in three different European coastal environments
2005
We present results of three field campaigns using active longpath DOAS (Differential Optical Absorption Spectroscopy) for the study of reactive halogen species (RHS) BrO, IO, OIO and I2. Two recent field campaigns took place in Spring 2002 in Dagebüll at the German North Sea Coast and in Spring 2003 in Lilia at the French Atlantic Coast of Brittany. In addition, data from a campaign in Mace Head, Ireland in 1998 was partly re-evaluated. During the recent field campaigns volatile halogenated organic compounds (VHOCs) were determined by a capillary gas chromatograph coupled with an electron capture detector and an inductively coupled plasma mass spectrometer (GC/ECD-ICPMS) in air and wat…
Excitons in few-layer hexagonal boron nitride: Davydov splitting and surface localization
2018
Hexagonal boron nitride (hBN) has been attracting great attention because of its strong excitonic effects. Taking into account few-layer systems, we investigate theoretically the effects of the number of layers on quasiparticle energies, absorption spectra, and excitonic states, placing particular focus on the Davydov splitting of the lowest bound excitons. We describe how the inter-layer interaction as well as the variation in electronic screening as a function of layer number $N$ affects the electronic and optical properties. Using both \textit{ab initio} simulations and a tight-binding model for an effective Hamiltonian describing the excitons, we characterize in detail the symmetry of t…
A critical size for emergence of nonbulk electronic and geometric structures in dodecanethiolate-protected Au clusters.
2014
We report on how the transition from the bulk structure to the cluster-specific structure occurs in n-dodecanethiolate-protected gold clusters, Au(n)(SC12)m. To elucidate this transition, we isolated a series of Au(n)(SC12)m in the n range from 38 to ∼520, containing five newly identified or newly isolated clusters, Au104(SC12)45, Au(∼226)(SC12)(∼76), Au(∼253)(SC12)(∼90), Au(∼356)(SC12)(∼112), and Au(∼520)(SC12)(∼130), using reverse-phase high-performance liquid chromatography. Low-temperature optical absorption spectroscopy, powder X-ray diffractometry, and density functional theory (DFT) calculations revealed that the Au cores of Au144(SC12)60 and smaller clusters have molecular-like elec…
The complementary structural studies of the double metal cyanide type catalysts for the ring opening polymerization of the oxiranes
2016
Przeprowadzono badania strukturalne katalizatorów dimetalocyjankowych (DMC) z dwoma rodzajami ligandów organicznych. Zaproponowano wyjaśnienie etapów przebiegu krzywych otrzymanych metodą analizy termograwimetrycznej i różnicowej kalorymetrii skaningowej (TG/DSC) badanych katalizatorów. Wykazano obecność kilku stopni związania ligandów w kompleksach DMC. Na podstawie wyników badań z wykorzystaniem absorpcji rentgenowskiej (XAS) stwierdzono, że centrum aktywne katalizatora stanowi atom cynku. W bezpośrednim sąsiedztwie atomów Zn wykryto obecność atomów Cl, natomiast w najbliższych sferach koordynacyjnych atomu Zn nie wykryto atomów tlenu.
Coordination Chemistry of a Bis(Tetrazine) Tweezer: A Case of Host-Guest Behavior with Silver Salts
2021
The carbon-carbon cross-coupling of phenyl s-tetrazine (Tz) units at their ortho-phenyl positions allows the formation of constrained bis(tetrazines) with original tweezer structures. In these compounds, the face-to-face positioning of the central tetrazine cores is reinforced by π-stacking of the electron-poor nitrogen-containing heteroaromatic moieties. The resulting tetra-aromatic structure can be used as a weak coordinating ligand with cationic silver. This coordination generates a set of bis(tetrazine)-silver(I) coordination complexes tolerating a large variety of counter anions of various geometries, namely, PF6−, BF4−, SbF6−, ClO4−, NTf2−, and OTf−. These compounds were characterized…
Solid-state compatibility of Ca:LaNbO4 with perovskite cathodes: Evidences from X-ray microspectroscopy
2022
The solid-state compatibility between calcium-doped lanthanum niobate and three perovskite cathode materials was investigated using two X-ray microbeam techniques, micro X-ray fluorescence and micro X-ray absorption spectroscopy. The cathode powders (lanthanum strontium ferrite, either cobalt or copper-doped, and lanthanum strontium cobaltite) in contact with the dense electrolyte pellet were annealed at 1150 degrees C for 12-144 h to simulate the effect of thermal stresses due to fabrication and long-term operation. As a result, several interdiffusion phenomena were then observed on the bilayer cross-sections: in particular, the chemical state and coordination environment of calcium, iron,…
Cation Diffusion and Segregation at the Interface between Samarium-Doped Ceria and LSCF or LSFCu Cathodes Investigated with X-ray Microspectroscopy
2017
The chemical compatibility between electrolytes and electrodes is an extremely important aspect governing the overall impedance of solid-oxide cells. Because these devices work at elevated temperatures, they are especially prone to cation interdiffusion between the cell components, possibly resulting in secondary insulating phases. In this work, we applied X-ray microspectroscopy to study the interface between a samarium-doped ceria (SDC) electrolyte and lanthanum ferrite cathodes (La0.4Sr0.6Fe0.8Cu0.2O3(LSFCu); La0.9Sr0.1Fe0.85Co0.15O3(LSCF)), at a submicrometric level. This technique allows to combine the information about the diffusion profiles of cations on the scale of several micromet…