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81.
Zusammenfassung 42 Heterocyclen, die sich formal von alternierenden und nichtalternierenden Kohlenwasserstoffen durch Ersatz einer Doppelbindung durch die Heteroatome Sauerstoff, Stickstoff, Schwefel und Selen ableiten, werden nach dem Pariser-Parr-Pople-Verfahren berechnet und ihre Spektren im nahen Ultraviolett und Sichtbaren beschrieben. Schwefel und Selen werden dabei im LCAO-MO-Verfahren nach dem p-Modell behandelt. In den meisten Fällen können die Berechnungen nicht nur die spektralen Charakteristika gut wiedergeben, sondern auch Beziehungen in den Spektren iso--elektronischer Verbindungen gleicher Struktur verständlich machen. Berechnungen an kationischen Stickstoffheterocyclen führten dann zu falschen Ergebnissen, wenn die Stickstoffparameter vom Pyrroltyp übernommen werden.
Anmerkung: Die Arbeit wurde in dem von Prof. Dr. R. Mayer geleiteten Schwefelarbeitskreis der TU Dresden durchgeführt. 相似文献
PPP-calculations and comparison of electronic spectra of iso--electronic oxygen, nitrogen, sulfur, and selenium heterocycles
42 heterocyclic compounds, formally derived from alternant or nonalternant hydrocarbons by replacing a C=C group by an oxygen, nitrogen, sulfur or selenium atom, are studied by the Pariser-Parr-Pople-type of calculation. By means of these results the near ultraviolet and visible spectra are described. The sulfur and the selenium atoms are treated in the LCAO-MO-method using the p-model. In most cases spectral features are not only well reproduced, but interrelations of the spectra of iso--electronic compounds, possessing analogous structures are interpreted, too. On calculating cationic nitrogen heterocycles using parameters of pyrrol type nitrogen results are unsatisfactory.
Résumé 42 composés hétérocycliques, formellement dérivés d'hydrocarbures alternants ou non alternants par remplacement d'un groupement C=C par un atome d'oxygène, d'azote, de soufre ou de sélénium, sont étudiés par la méthode de Pariser-Parr-Pople. Les résultats obtenus permettent de décrire le spectre U.V. proche et visible. Soufre et sélénium sont traités en utilisant le modèle p. Dans la plupart des cas les caractères spectraux sont non seulement correctement reproduits, mais les relations entre les spectres des composés iso--électroniques à structures analogues peuvent être interprétées. Les calculs concernant les heterocycles à azote cationique sont insatisfaisants lorsqu'ils sont effectués avec des paramètres de l'azote du type pyrrole.
Anmerkung: Die Arbeit wurde in dem von Prof. Dr. R. Mayer geleiteten Schwefelarbeitskreis der TU Dresden durchgeführt. 相似文献
82.
A. Torrisi P. Horák J. Vacík A. Cannavò G. Ceccio J. Vaniš 《Phosphorus, sulfur, and silicon and the related elements》2020,195(11):932-935
AbstractOn the perspective to develop CuO–TiO2 MOS, multilayered Cu and Ti thin layers were alternatively deposited on silicon wafers using 25?keV Ar?+?ion beam sputtering and, subsequently, oxidized by thermal annealing in air at 400?°C for 24?h. The deposited films have variable ratios of the Cu and Ti % at. One of the main goal is to obtain such multilayers avoiding the presence of Cu–Ti–O compounds. The samples were characterized in terms of composition (by RBS and SIMS analyses) and morphology (by AFM and SEM investigations). In particular, SIMS maps allows to observe the spatial distribution and thickness of each phase of the Cu/Ti multilayers, and further to observe Cu diffusion and mixing with Ti, as well as phase separation of CuO and TiO2 in the samples. The reasons of this effect represent an open issue that has to investigated, in order to improve the MOS fabrication. 相似文献
83.
Klára Melánová Ludvík Bene? Vítzslav Zima Jan Svoboda 《Journal of inclusion phenomena and macrocyclic chemistry》2005,51(1):97-101
The intercalates of Naphthol Yellow S, Tropaeolin 000, and Tropaeolin 00 were prepared by heating [Zn0.67Al0.33(OH)2](CO3)0.165 · 0.5H2O with acidic forms of the dye solutions in an open reaction vessel. The intercalates were characterized by chemical and thermal analysis, X-ray powder diffraction and UV–VIS spectroscopy. A possible arrangement of the dye molecules in the intercalates was suggested on the basis of their chemical compositions and interlayer distances, by taking into account van der Waals dimensions of the guest molecules and by assuming that the structure of the host layers is not changed during the intercalation process. 相似文献
84.
J. Málek J. šesták F. Rouquerol J. Rouquerol J. M. Criado A. Ortega 《Journal of Thermal Analysis and Calorimetry》1992,38(1-2):71-87
The applicability of both conventional Thermal Analysis (TA) and Controlled Rate Thermal Analysis (CRTA) for kinetic analysis is discussed. It is shown that TA method can give a reliable kinetic information and meaningful kinetic parameters especially for solid state transformation. On the other hand the CRTA method is more suitable for decomposition process where one or more gasses are evolved. A consistent and reliable method of kinetic analysis is proposed for both techniques. This method is illustrated to analyze the crystallization process of chalcogenide glass and the decomposition of dolomite. 相似文献
85.
The DIM method is used to compute the resonant energy and the autoionization width for a wide range of configurations of the He(23S)—H2 syste 相似文献
86.
The paper deals with the problem of the outpatient administration of186Re-HEDP and153Sm-EDTMP for palliative therapy of bone metastases. The subsequent 6 hours stay of the treated patients in a department of nuclear medicine appears to be in compliance with regulations proposed in the Czech Republic as well as with ICRP recommendations. 相似文献
87.
Zdenìk Vít Daniela Gulková Ludìk Kalua Miroslav Zdrail 《Reaction Kinetics and Catalysis Letters》2004,83(2):237-244
The effect of support (SiO2-Al2O3, Al2O3,MgO) of the Rh-Mo(S) sulfide catalysts on the synergy in hydrodesulfurization (HDS) of thiophene and hydrodenitrogenation
(HDN) of pyridine was studied. The synergy in HDS was between 7–10 regardless of the kind of support used. The synergy in
HDN varied from none over the MgO supported sample to about 3 over SiO2-Al2O3 supported catalyst, in accord with the positive effect of increasing support acidities.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
88.
The service life of ABS polymer, stabilized by 2-(3,5-di-tert-butyl-4-hydroxyanilino)-4,6-bis(octylthio)-1,3,5-triazine and containing 50% of a modifying rubber component, was estimated from oxidative induction times measured by DSC in isothermal mode in the temperature interval 140–170°C. The lifetime of ABS powder at the actual temperature of drying was predicted by linear extrapolation according to Arrhenius. However, the extrapolated value was much longer than the real lifetime determined from the long-term oven aging tests at 70 and 90°C, simulating the industrial drying process. The effect of changes in the apparent activation energy of oxidation due to antioxidant consumption during polymer aging is discussed. 相似文献
89.
Arif Ahmet Baaran hsan ali Clemens Anklin Sansei Nishibe Otto Sticher 《Helvetica chimica acta》1988,71(6):1483-1490
A new phenlypropanoid glycoside has been isolated from the methanolic extract of the aerial parts of Stachys lavandulifolia (Lamiaceae), lavandulifolioside (1) . On the basis of chemical and spectral data the structure of the new compound 1 has been elucidated as β-(3,4-dihydroxyphenyl)ethyl O-α-L -arabinopyranosyl-(1→2)-α-L -rhamnopyranosyl-(1→3)-4-O-caffeoyl-β-D -glucopyranoside. 相似文献
90.
Two polynuclear complexes, a dimer and a tetramer, involving sulfate and hydroxo bridges and ligating ascorbate were isolated from aqueous solutions. Structural formulae are proposed on the basis of microanalytical and thermal analysis results, i.r., 13C-n.m.r., mass spectral data and magnetic measurements. 相似文献