Search results for "Mole"
showing 10 items of 35882 documents
Magneto-structural correlations in asymmetric oxalato-bridged dicopper(II) complexes with polymethyl-substituted pyrazole ligands
2018
Two oxalato-bridged dinuclear copper(II) complexes, [{Cu(Hdmpz)3}2(μ-ox)](ClO4)2·2H2O (1) and [{Cu(Htmpz)3}2(μ-ox)](ClO4)2·2H2O (2) (Hdmpz = 3,5-dimethyl-1H-pyrazole and Htmpz = 3,4,5-trimethyl-1H-pyrazole), have been synthesized and structurally and magnetically characterized. The crystal structures of 1 and 2 consist of asymmetric bis-bidentate μ-oxalatodicopper(II) complex cations with two short [Cu–O = 1.976(2) (1) and 1.973(2) Å (2)] and two long copper–oxygen bonds [Cu–O = 2.122(2) (1) and 2.110(2) Å (2)]. The environment at each CuII ion in 1 and 2 is closer to the trigonal bipyramidal geometry than to the square pyramidal [τ = 0.633 (1) and 0.711 (2)]. The magnetic properties of 1 a…
Synthesis, crystal structure and magnetic properties of the cyclic tetranuclear compound [Cu4(pz)4(hppa)2(H2O)4] [pz = pyrazolate; hppa = R,S-2-hydro…
2019
Abstract The synthesis, X-ray structure and magnetic properties of the neutral tetranuclear copper(II) complex of formula [Cu4(pz)4(hppa)2(H2O)4] (1) [Hpz = pyrazole and hppa = R,S-2-hydroxo-2-phenyl-2-(1-pyrazolyl)acetate] are reported. Remarkably, the structure of 1 reveals the presence of the S- and R-forms of the new hppa ligand which is formed in situ in the complex reaction between copper(II), pyrazole and phenylmalonate in water:methanol solvent mixture under ambient conditions. The two crystallographically independent copper(II) ions [Cu(1)/Cu(2)] are five-coordinate in square pyramidal surroundings. Three nitrogen atoms, from two pz groups and one hppa ligand and one oxygen atom of…
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
Computational Study of the Effect of Glyoxal–Sulfate Clustering on the Henry’s Law Coefficient of Glyoxal
2014
We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic…
Intercomparison of Soil Moisture Retrieved from GNSS-R and from Passive L-Band Radiometry at the Valencia Anchor Station
2019
In this paper, the SOMOSTA (Soil Moisture Monitoring Station) experiment on the intercomparison of soil moisture monitoring from Global Navigation Satellite System Reflectometry (GNSS-R) signals and passive L-band microwave radiometer observations at the Valencia Anchor Station is introduced. The GNSS-R instrument has an up-looking antenna for receiving direct signals from satellites, and a dual-pol down-looking antenna for receiving LHCP (left-hand circular polarization) and RHCP (right-hand circular polarization) reflected signals from the soil surface. Data were collected from the three different antennas through the two channels of Oceanpal GNSS-R receiver and, in addition, calibration …
The high-resolution far-infrared spectrum of methane at the SOLEIL synchrotron
2010
International audience; As a tetrahedral molecule, methane has no permanent dipole moment. Its spectrum, however, displays faint absorption lines in the THz region, due to centrifugal distorsion effects. This is important for planetary applications since this region is used to measure methane concentration in some planetary atmospheres, in particular on Titan. Up to now, all measurements relied either on some old low resolution infrared absorption spectra, or on high resolution Stark measurements for low J values only. Even if these results have been reexamined recently [E. H. Wishnow, G. S. Orton, I. Ozier and H. P. Gush, J. Quant. Spectrosc. Radiat. Transfer 103, 102-117 (2007)], it seeme…
Spectroscopic tools for remote sensing of greenhouse gases CH4, CF4 and SF6
2003
International audience; Highly symmetrical molecules such as CH4, CF4 or SF6 are known to be atmospheric pollutants and greenhouse gases. High-resolution spectroscopy in the infrared is particularly suitable for the monitoring of gas concentration and radiative transfers in the earth's atmosphere. This technique requires extensive theoretical studies for the modeling of the spectra of such molecules (positions, intensities and shapes of absorption lines). Here, we have developed powerful tools for the analysis and the simulation of absorption spectra of highly symmetrical molecules. These tools have been implemented in the spherical top data system (STDS) and highly-spherical top data syste…
Derivation of global vegetation biophysical parameters from EUMETSAT Polar System
2020
Abstract This paper presents the algorithm developed in LSA-SAF (Satellite Application Facility for Land Surface Analysis) for the derivation of global vegetation parameters from the AVHRR (Advanced Very High Resolution Radiometer) sensor on board MetOp (Meteorological–Operational) satellites forming the EUMETSAT (European Organization for the Exploitation of Meteorological Satellites) Polar System (EPS). The suite of LSA-SAF EPS vegetation products includes the leaf area index (LAI), the fractional vegetation cover (FVC), and the fraction of absorbed photosynthetically active radiation (FAPAR). LAI, FAPAR, and FVC characterize the structure and the functioning of vegetation and are key par…
Detection of X-ray flares from AX J1714.1-3912, the unidentified source near RX J1713.7-3946
2018
Molecular clouds are predicted to emit nonthermal X-rays when they are close to particle-accelerating supernova remnants (SNRs), and the hard X-ray source AX J1714.1-3912, near the SNR RX J1713.7-3946, has long been considered a candidate for diffuse nonthermal emission associated with cosmic rays diffusing from the remnant to a closeby molecular cloud. We aim at ascertaining the nature of this source by analyzing two dedicated X-ray observations performed with Suzaku and Chandra. We extracted images from the data in various energy bands, spectra, and light curves and studied the long-term evolution of the X-ray emission on the basis of the ~4.5 yr time separation between the two observatio…
XMM-Newton observation of the supernova remnant Kes 78 (G32.8-0.1): Evidence for shock-cloud interaction
2017
The Galactic supernova remnant Kes 78 is surrounded by dense molecular clouds, whose projected position overlaps with the extended HESS gamma-ray source HESS J1852-000. The X-ray emission from the remnant has been recently revealed by Suzaku observations, which have shown indications for a hard X-ray component in the spectra, possibly associated with synchrotron radiation. We aim at describing the spatial distribution of the physical properties of the X-ray emitting plasma and at revealing the effects of the interaction of the remnant with the inhomogeneous ambient medium. We also aim at investigating the origin of the gamma-ray emission, which may be Inverse Compton radiation associated wi…