Search results for "Spectroscopy."
showing 10 items of 9110 documents
On the Low-Lying Excited States ofsym-Triazine-Based Herbicides
2005
We report a joint computational and luminescence study on the low-lying excited states of sym-triazines, namely, 1,3,5-triazine (1) and the ubiquitous herbicides atrazine [6-chloro-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (2)] and ametryn [6-methylthio-N2-ethyl-N4-isopropyl-1,3,5-triazine-2,4-diamine (3)]. Geometrical structures, energetics, and transition and state properties of I and 2 were computed at the TD-DFT, CASSCF, and CASPT2 levels of theory. The fluorescence and phosphorescence emission spectra, lifetimes, and fluorescence quantum yields were measured for the three compounds, and from these, the energies of the lowest excited states and their corresponding radiative rates…
Absorption spectrum of the and electronic transitions of ReF6
1999
Abstract The absorption spectra of the near-infrared and ultraviolet bands of ReF6 have been recorded with a commercial spectrophotometer. The vibronic assignments previously published by different authors are critically revised. A non-perturbative method has been used to calculate the linear Jahn–Teller levels for the ν5 mode in the ground electronic state. Some new vibronic parameter values are derived. The ν5 linear Jahn–Teller parameter in the X G′ g electronic state is found to be D5=0.103(9). The ultraviolet absorption spectrum has enabled us to determine relatively accurate values of the crystal-field (10Dq) and spin-orbit (ζd) parameters.
In-situ observation of beta-ray induced UV optical absorption in a-SiO2: radiation darkening and room temperature recovery
2006
International audience; We studied the optical absorption in the 3.0-6.2 eV range induced in bulk amorphous SiO2 by beta-ray irradiation up to similar to 1 MGy at room temperature. The induced absorption was measured in situ both during irradiation and in the post irradiation time. Our data evidence E', center as the main defect induced by irradiation and the partial decay of their absorption band at about 5.8 eV after irradiation. A quantitative analysis of the time evolution of the induced absorption shows that the transmission recovery observed after irradiation is compatible with the reaction of radiation-induced defects with H-related (H-2, H2O) species diffusing in the amorphous matrix
Intrinsic absorption threshold of stishovite and coesite
2004
Abstract The optical absorption spectra of the small mono-crystals samples of stishovite and coesite were studied at first. The intrinsic absorption threshold of stishovite is determined at 8.75 eV, being probably, highest in the family of different crystalline polymorph modifications of silicon dioxide. The absorption spectrum of stishovite is independent of temperature (studied in the range 290–450 K). The intrinsic absorption threshold of coesite mono-crystal situated near 8.6 eV at 293 K, coincides within experimental errors with that of α-quartz crystal, and depends on temperature, as used to be for the tetrahedron structured silicon dioxide crystalline modifications. A broad absorptio…
EXAFS and XANES Studies of CoxMg1−xO Solid Solutions Using a Laboratory EXAFS Spectrometer
1993
Studies of the local electronic structure and the short-range order in solid solutions CoxMg1−xO with x varying from 0.02 to 1.00 are carried out on the CoK-edge X-ray absorption spectra using a laboratory EXAFS spectrometer. A non-monotonous change of the CoO distance in the first coordination shell with a bent at about x = 0.5 is established. The second coordination shell of cobalt is formed by cobalt and magnesium atoms with a distribution close to a statistical one. [Russian Text Ignored.]
First glimpse of the soft x-ray induced excited spin-state trapping effect dynamics on spin cross-over molecules.
2013
The dynamics of the soft x-ray induced excited spin state trapping (SOXIESST) effect of Fe(phen)(2)(NCS)(2) (Fe-phen) powder have been investigated by x-ray absorption spectroscopy (XAS) using the total electron yield method, in a wide temperature range. The low-spin (LS) state is excited into the metastable high-spin (HS) state at a rate that depends on the intensity of the x-ray illumination it receives, and both the temperature and the intensity of the x-ray illumination will affect the maximum HS proportion that is reached. We find that the SOXIESST HS spin state transforms back to the LS state at a rate that is similar to that found for the light induced excited spin state trapping (LI…
Crystallographic and (spectro)electrochemical characterizations of cobalt(II) 10-phenyl-5,15-di-p-tolylporphyrin
2021
International audience; The synthesis, cyclic and rotating disk electrode voltammograms, UV-visible absorption and Xray diffraction analyses of cobalt(II) 10-phenyl-5,15-dip -tolylporphyrin (1-Co) are described. 1-Co was crystallized by slow diffusion of n-hexane into a concentrated CH2Cl2 solution. X-ray diffraction analyses reveals porphyrin aromatic cycle stacking in the crystal, C-H•••π interactions of the CH2Cl2 solvent with the π-system of one tolyl group and Co(II)•••π (porphyrin ring) interactions. The abstraction of 1.0 F/mol during the electrolysis at the first oxidation potential was followed by spectroelectrochemistry. It leads to the Co(II) → Co(III) transformation rather than …
Preparative and spectroscopic features of ferricenium tetrachloroferrate(III). Interconversion to diferricenium ?-oxo-bis[trichloroferrate(III)]
1985
Ferricenium tetrachloroferrate(III)(1), one of the more frequently cited ferricenium salts, has recently attracted biomedical interest because of its pronounced antineoplastic activity against Ehrlich ascites murine tumor. In this paper, synthetic methods are reinvestigated in an effort to prepare pure(1) free from a common contaminant, diferriceniumμ-oxo-bis(trichloroferrate)(3). The oxodiferrate, or mixtures of this salt with(1), can readily be converted into pure(1) under acidic conditions. Conversely, dimerization of(1) with participation of water to give the oxodiferrate(3) is brought about by recrystallization of the former from moist acetonitrile/methanol in the presence of base; thi…
Diphenoxido‐Bridged Co II and Zn II Complexes of Tripodal N 2 O 2 Ligands: Stabilisation of M II ‐Coordinated Phenoxyl Radical Species
2010
Three new tripodal ligands with an N 2 O 2 donor set, namely 2-tert-butyl-6-({(2-hydroxybenzyl)[2-(2-pyridyl)ethyl]amino}-methyl)-4-methylphenol (H 2 L 1 ), 2-tert-butyl-6-({(2-hydroxybenzyl)[2-(2-pyridyl)ethyl]amino}methyl)-4-methoxy-phenol (H 2 L 2 ) and 2-tert-butyl-6-({[2-(dimethylamino)ethyl]-(2-hydroxybenzyl)amino}methyl)-4-methoxyphenol (H 2 L 3 ) have been synthesised. Treatment of the ligands with Co-(CH 3 CO 2 ) 2 ·4H 2 O or [Zn(H 2 O) 6 ][ClO 4 ] 2 in the presence of Et 3 N provides the corresponding Co II and Zn" complexes of composition [M II 2 (L 1 ) 2 ] [M = Co (1) (single-crystals are a solvate with the composition [Co II 2 (L 1 ) 2 ]·2CHCl 3 , i.e. 1·2CHCl 3 ); M = Zn (2)],…
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
2017
This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under the project ID s444. The resource allocation within the PSI share at CSCS and on the PSI compute cluster Merlin4 is also acknowledged. D. B. is grateful for a fellowship within the Sciex-NMS programme. A. K. was supported by Latvian Science Council Grant no. 187/2012.