Search results for "Spectroscopy"
showing 10 items of 10293 documents
X-ray absorption near-edge structure of GaN with high Mn concentration grown on SiC.
2009
By means of x-ray absorption near-edge structure (XANES) several Ga(1-x)Mn(x)N (0.03x0.09) layers have been analyzed. The Mn-doped GaN samples consisted of different epilayers grown by molecular beam epitaxy on [0001] SiC substrates. The low mismatch between GaN and SiC allows for a good quality and homogeneity of the material. The measurements were performed in fluorescence mode around both the Ga and Mn K edges. All samples studied present a similar Mn ionization state, very close to 2+, and tetrahedral coordination. In order to interpret the near-edge structure, we have performed ab initio calculations using the full potential linear augmented plane wave method as implemented in the Wien…
Interpretation of the electronic absorption spectrum of free base porphin by using multiconfigurational second-order perturbation theory
1998
Abstract Multiconfigurational second-order perturbation (CASPT2) calculations have been performed on the low-lying optically allowed valence excited states of the free base porphin molecule in order to assign the four lowest bands of the spectrum. The low-lying triplet states have also been characterized. A basis set of the atomic natural orbital type of split-valence plus polarization quality for first-row atoms has been employed. Polarization functions are important for an accurate description of the transitions. These CASPT2 results provide a consistent picture of the experimental spectrum. Each band of the spectrum up to 4.5 eV is composed of a pair of states, which become degenerate in…
A Theoretical Insight into the Photophysics of Acridine
2001
The electronic absorption and emission spectra of acridine have been studied by means of a multiconfigurational second-order perturbation method (CASSCF/CASPT2) and its multistate extension (MS-CASPT2). The low-lying valence singlet and triplet π → π* and n → π* excited states have been computed. The location of the lowest Rydberg state (3s) has been also estimated. By optimization of the geometries of the ground and low-lying excited states and the calculation of transition energies and properties, the obtained results lead to a complete analysis and assignment of the available experimental singlet−singlet and triplet−triplet absorption spectra and to the description of the basic features …
Synthesis and Electronic Spectra of Substitutedp-Distyrylbenzenes for the Use in Light-Emitting Diodes
2000
The influence of substitution on the absorption and Luminescence spectra of oligo(phenylenevinylene)s has been studied using distyrylbenzene (DSB) as a model compound. The degree, character, and pattern of substitution was varied systematically, altering the electronic properties of the DSB, the wavelength of the emitted light could be tuned over a range of 100 nm. The syntheses of 6b—h were performed by twofold Wittig Horner-olefinations of bisphoshonates 1a, b with substituted benzaldehydes 2a—i, 6ivia Heck-reaction of the dibromosulfonylbenzene 3, 6k by Siegrist-reaction of 4 with N-phenylbenzaldimine and the Knoevenagel-reaction of benzyl cyanide with 5 led to 6l.
Ultrarotspektroskopische Untersuchungen an Copolymeren des Acroleins. Polymere Acroleine. 12. Mitteilung
1959
Die UR-Spektren folgender Copolymerisate werden mitgeteilt: Acrolein/Acrylnitril, Acrolein/Acrylsauremethylester, Acrolein/Vinylaceatat und Acrolein/Acrylamid. Am Beispiel der Copolymeren von Acrolein und Acrylnitril wird gezeigt, das man durch Intensitatsmessungen der UR-Absorptionsbanden zu quantitativen Aussagen uber Anordnung und Lange der einzelnen Segmente im Copolymeren gelangen kann. Die so erhaltenen Ergebnisse stimmen mit statistischen Berechnungen uberein. The infrared spectra of the following copolymers are given: acrolein/acrylonitrile, acrolein/methylacrylate, acrolein/vinylaetate and acrolein/acrylamide. There is shown by the example of copolymers of acrolein and acrylonitile…
Multinuclear magnetic resonance study of 1,3,3-trimethylbicyclo [2.2.1]heptan-2-one (fenchone) oxime, its five monochloro derivatives and a dehydroch…
1991
Fenchone oxime, 5-exo-chlorofenchone oxime, 6-exo-chlorofenchone oxime, 7-anti-chlorofenchone oxime, 8-chlorofenchone oxime, 9-chlorofenchone oxime and a dehydrochlorination product of 10-chlorofenchone oxime were synthesized from fenchone and the corresponding chlorofenchones. The 1H, 13C and 17O NMR spectra of the oximes and the dehydrochlorination product were recorded. The NMR data were compared with the corresponding parameters obtained earlier for fenchone and monochlorofenchones in order to determine the differences between the carbonyl and oxime substituents from the NMR spectroscopic point of view, and to assign the stereochemistry of the oxime group. This stereochemistry could not…
Evaluation of the factors affecting direct polarization solid state (31)P-NMR spectroscopy of bulk soils
2008
Summary 31 P-NMR spectroscopy on bulk soils is a powerful tool for the identification of the different phosphorus forms in soils and for the evaluation of the dynamics of soil P. Up to now the majority of the papers dealt with liquid state 31 P-NMR spectroscopy on soluble soil organic substances. Only few papers were addressed to the study of the different phosphorus forms directly in bulk soils. In the present paper, some organic and inorganic phosphates of known structures, which are likely to be present in soil systems, were studied by direct polarization (DP) magic angle spinning (MAS) 31 P-NMR spectroscopy in order to understand the electronic factors responsible for chemical shifts of…
Revision of Na 2 A1Σ+u state molecular constants by polarization labeling spectroscopy
1997
ABSTRACT. This paper contains the analysis of the A1 of Na2 based on the data obtained from thepolarization labeling spectroscopy experiment on the A' —X' transition. A set of Dunham coefficients is derived, which describes the A state in the wide range of v and J 126) quantum numbers and reproduces the positions of unperturbed rotational lines in the A-X band system towithinO.1 cm'.1. INTRODUCTION.We report' new analysis of the A' state based on the data obtained from polarization labelingspectroscopy (PLS) experiment"2, based on V-type optical—optical double resonance scheme, on the 1 : ' ; band system of sodium dimer. The diatomic alkali molecules, with their simple electronic configurat…
NMR-Spektroskopie an Heterocyclen, 5. Mitt.13C-NMR- und massenspektrometrische Untersuchung N-substituierter Methoxy- und Hydroxy-äthylimidazole
1978
Es wird die 13C-NMR- und massenspektrometrische Untersuchung verschiedener N-substituierter Methoxy- und Hydroxy-athylimidazole beschrieben. Fur den Zerfall von 1,2-Diathyl-4-(2-hydroxyathyl)-imidazol wird ein ausfuhrliches Fragmentierungsschema angegeben. NMR-Spectroscopy of Heterocyclic Compounds, V: 13C-NMR and Mass Spectrometry of N-Substituted (2-Methoxyethyl)- and (2-Hydroxyethyl)-imidazoles The 13C-NMR and mass spectra of various N-substituted (2-methoxyethyl)- and (2-hydroxyethyl)imidazoles are described. A scheme for the fragmentation of 1,2-diethyl-4-(2-hydroxyethyl)imidazole is reported.
Novel electrolytes for electrochemical double layer capacitors based on 1,1,1,3,3,3-hexafluoropropan-2-ol
2012
Abstract 1,1,1,3,3,3-Hexafluoropropan-2-ol (HFIP) was tested for its applicability as solvent in electrolytes for energy storage devices. A comprehensive characterization with respect to solubility, conductivity, as well as chemical and electrochemical stability was carried out with different conducting salts. Furthermore, different HFIP solutions containing standard supporting electrolytes and alkali metal fluorides, respectively, were applied in electrochemical double layer capacitor cells. Their behavior was studied with impedance spectroscopy and cyclic voltammetry at low scan rates and compared to the current benchmark electrolytes based on propylene carbonate (PC) and acetonitrile (AN…