Search results for " Spectroscopy"
showing 10 items of 6851 documents
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…
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…
Excited states of [3.3](4,4')biphenylophane: the role of charge-transfer excitations in dimers with pi-pi interaction.
2010
The singlet and triplet electronic excitation manifold of [3.3](4,4')biphenylophane (BPP), an intramolecular dimer, and 4,4'-dimethylbiphenyl (DMBP), the corresponding monomer, has been analyzed by employing the approximate coupled-cluster singles and doubles model (CC2). The calculated triplet-triplet and singlet-singlet transient absorption spectra show good agreement with recent experimental results. The calculations suggest a strong interaction of the two biphenyl moieties of BPP in the first singlet and triplet excited states due to the overlapping pi-electron systems, and Forster-Dexter theory for weak coupling cannot be applied. Both the first excited singlet and triplet states of BP…
Spin Transition Molecular Materials: New Sensors
2002
This short review article concerns a new family of iron(II) spin transition chain compounds containing 4-R-1,2,4-triazole derivatives whose properties have been followed by several physical techniques. A clear evidence of the LIESST effect at 20 K has been found for one of these materials by 57Fe Mossbauer spectroscopy. Potential applications in terms of pressure and thermal sensors are discussed.
Indoloquinolines, Indolobenzoxazines and Quinazolophthalazines Prepared from Norbornane/eneamino Acids and Hydrazides
2005
The reactions of di-endo- and di-exo-aminonorbornane/enecarboxylic acids 1–4 with ethyl 2-(2-oxocyclohexyl)acetate afforded methanoindoloquinolines 5, 6, 8, and 9, the oxo ester participating as a two-membered sp2 building block. In the cases of di-exo- and di-endo-aminonorbornenecarboxylic acids 2 and 4, methanoindolobenzoxazinediones 7 and 10 were also formed; compound 7 was also isolated from the mother liquor of 10. The reactions of ethyl 2-(2-oxocyclohexyl)acetate with aminonorbornane/enecarbohydrazides 11–14 result in the methanoquinazolophthalazines 15–18. The structures of the compounds were elucidated by NMR spectroscopy, and for 6, 7, 8, and 10 also by X-ray crystallography. (© Wi…