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  • Inorganic Chemistry  (26)
  • Atomic, Molecular and Optical Physics  (8)
  • 1990-1994  (19)
  • 1970-1974  (15)
  • 1
    Electronic Resource
    Electronic Resource
    Resolution of Schrödinger's equation for a scattering problem by a finite-element method (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 637-647 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a new numerical method for solving the Schrödinger equation in the case of scattering or tunneling states. As an example, we study a model of the scanning tunneling microscope. The method uses a finite-element approximation of the wave function in the region of the scattering potential. From the wave function that we obtain, we derive the tunnel current density. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560450613
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  • 2
    Electronic Resource
    Electronic Resource
    Success and pitfalls of the dielectric continuum model in quantum chemical calculations (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 451-466 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recently we presented an extension of the direct reaction field (DRF) method, in which a quantum system and a set of point charges and interacting polarizabilities are embedded in a continuum that is characterized by a dielectric constant ∊ and a finite ionic strength. The reaction field of the continuum is found by solving the (linearized) Poisson-Boltzmann equation by a boundary element method for the complete charge distribution in a cavity of arbitrary size and form. Like many other authors, we found that the results depend critically on the choice of the size of the cavity, in the sense that the continuum contribution to the solvation energy decreases rapidly with the relative cavity size. The literature gives no clues for the definition of the cavity size beyond “physical intuition” or implicit fitting to experimental or otherwise desired results. From theoretical considerations, a number of limitations on the position of the boundary are derived. With a boundary defined within these limitations, the experimental hydration energies cannot be reproduced, mainly because of the neglected specific interactions. In addition, we found that the description of the solute's electronic states also depends on the solvation model. We suggest that one or more explicit solvent layers are needed to obtain reliable solvation and excitation energies. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480844
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  • 3
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie des Phosphors. 53. 1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphosphanProfessor Margot Becke-Goehring zum 60. Geburtstage gewidmet (1974)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 408 (1974), S. 225-236 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Phosphorus. 53. 1,2,3,4-Tetraphenylcyclo-5-thia-1,2,3,4-tetraphosphane1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphosphane (“tetraphenylcyclotetraphosphine-monosulphide„) 1 is obtained in very good yield and purity by the reaction of pentaphenyl-cyclopentaphosphane (2) with sulphur (4 C6H5P: 1 S). Further new methods of preparation are the comproportionation of 2 with (C6H5PS)3, and the reaction of dipotassium-triphenyl-cyclotriphosphide (4) with sulphur dichloride. The IR and 31P-NMR spectra of the title compound indicate unambiguously the heterocyclophosphane structure 1 with a five-membered P4S ring. The elevated stability of this ring system is evident from numerous other formation reactions, which are reported in addition.
    Notes: 1,2,3,4-Tetraphenyl-cyclo-5-thia-1,2,3,4-tetraphoshan (“Tetraphenyl-cyclotetraphosphin-monosulfid”) 1 wird durch Umsetzung von Pentaphenyl-cyclopentaphosphan (2) mit Schwefel (4 C6H5P:1 S) in sehr guter Ausbeute und Reinheit erhalten. Weitere neue Darstellungswege sind die Komproportionierung von 2 und (C6H5PS)3 sowie die Reaktion von Dikalium-triphenyl-cyclotriphosphid (4) mit Schwefeldichlorid. Das IR- und das 31P-NMR-Spektrum der Verbindung sind ein eindeutiges Indiz für die Heterocyclophosphan-Struktur 1 mit fünfgliedrigem P4S-Ring. Die besondere Stabilität dieses Molekelgerüstes geht aus der größeren Zahl weiterer Bildungs-Reaktionen für 1 hervor, über die außerdem berichtet wird.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19744080302
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  • 4
    Electronic Resource
    Electronic Resource
    Zur Chemie in Schmelzlösungen. IV. Darstellung von kristallinen Boraten M2+M4+(BO3)2 (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 380 (1971), S. 37-40 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Borates of the compositions formulated above are prepared in crystalline form by cooling their molten solutions in the corresponding borate M2+O · xB2O3. Some properties of the compounds are reported.
    Notes: Die Borate M2+Sn(BO3)2 (M = Mg, Ca, Sr, Ba, Cd, Mn, Co), M2+Zr · (BO3)2 (M = Ca, Sr, Ba, Cd) und BaTi(BO3)2 werden durch Abkühlen einer schmelzflüssigen Lösung in einem Überschuß des jeweiligen Borates M2+O · xB2O3 in kristalliner Form dargestellt. Einige Eigenschaften der Verbindungen werden mitgeteilt.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713800107
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  • 5
    Electronic Resource
    Electronic Resource
    Zur Chemie in Schmelzlösungen. V. Darstellung kristalliner Halogenowolframate und Halogenomolybdate MeO · MeWO4 · nMeX2 bzw · MeO · MeMoO4 · nMeX2 (1971)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 380 (1971), S. 41-44 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and crystal growth of halogenotungstates and halogenomolybdates from molten salt solutions are described. Characteristic properties of this new class of compounds are communicated.
    Notes: Darstellung und Züchtung größerer Kristalle der Halogenowolframate und Halogenomolybdate MeO · MeAO4 · nMeX2 (Me = Ca, Sr, Ba; A = Mo, W; n = 1, 1,5; 2; X = Cl, Br) aus Schmelzlösungen werden beschrieben. Einige charakteristische Eigenschaften dieser neuen Klasse von Verbindungen werden angegeben.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19713800108
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  • 6
    Electronic Resource
    Electronic Resource
    Beiträge zur Chemie des Hydrazins und seiner Derivate. XXXVI. Zur Kenntnis der Pernitride und Stickstoff-Komplexe von Barium, Strontium und Calcium (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 396 (1973), S. 1-6 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Contributions to the Chemistry of Hydrazine and its Derivatives. XXXVI. On the Pernitrides and Nitrogen Complexes of Barium, Strontium, and CalciumFor further characterization of the alkaline earth pernitrides M3N4 (M = Ba, Sr, Ca) as well as the alkaline earth-nitrogen complexes, which can be obtained from them, magnetical studies were carried out. Whereas barium and calcium pernitride show paramagnetism and strontium pernitride weak diamagnetism, the nitrogen complexes are diamagnetic. The barium-nitrogen complex was treated with carbon monoxide under high pressures at different temperatures. Although no exact ligand exchange occurred, a partial addition of the CO molecule was noticed. By reaction of barium pernitride with carbon monoxide at 250°C and 450 at barium cyanide was produced in high yield.
    Notes: Zur weiteren Charakterisierung der Erdalkalimetallpernitride Me3N4 (Me = Ba, Sr, Ca) sowie der daraus darstellbaren Erdalkalimetall-Stickstoff-Komplexe wurden magnetische Untersuchungen durchgeführt. Während Barium- sowie Calciumpernitrid Paramagnetismus und Strontiumpernitrid schwachen Diamagnetismus aufwiesen, sind die Stickstoff-Komplexe diamagnetisch. Der Barium-Stickstoff-Komplex wurde unter hohen Drücken bei verschiedenen Temperaturen mit Kohlenmonoxid umgesetzt, wobei zwar kein echter Ligandenaustausch, wohl aber eine teilweise Addition der CO-Molekel beobachtet werden konnte. Die Behandlung von Bariumpernitrid mit Kohlenmonoxid bei etwa 250°C und 450 at liefert in hoher Ausbeute Bariumcyanid.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19733960102
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  • 7
    Electronic Resource
    Electronic Resource
    Zur Kenntnis der Hexakis(trifluorphosphin)-Komplexe von Chrom(0), Molybdän(0) und Wolfram(0) (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 397 (1973), S. 31-39 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Hexakis(trifluorophosphine) Complexes of Chromium(0), Molybdenum(0), and Tungsten(0)The reaction of tris(π-allyl)chromium with PF3 at low pressure yields deep darkgreen tris(π-allyl)-trifluorophosphine chromium which is slowly converted into hexakis(trifluorophosphine) chromium: If tris(π-allyl)chromium is reacted with PF3 at high pressure, the only isolable product is Cr(PF3)6. Anhydrous molybdenum(V) and tungsten(VI) chloride react with PF3 in the presence of copper to the hexakis(trifluorophosphine) complexes of the zerovalent metals: The hexakis(trifluorophosphine) complexes are thermally very stable, crystalline, colourless solids.
    Notes: Eine ätherische Lösung von Tris(π-allyl)-chrom setzt sich unter geringem Trifluorphosphindruck zu tief dunkelgrünem Tris(π-allyl)-trifluorphosphinchrom um, das langsam zu kristallinem, farblosen Hexakis(trifluorphosphin)-chrom(0) weiterreagiert: Bei den Hochdruckumsetzungen des kristallinen Tris(π-allyl)-chrom konnte nur das Endprodukt Cr(PF3)6 isoliert werden. Wasserfreies Molybdän(V)-chlorid und Wolfram(VI)-chlorid bilden in Gegenwart von Kupfer als halogenbindendem Beimetall unter Trifluorphosphindruck die ebenfalls kristallinen, farblosen Hexakis(trifluorphosphin)-metall(0)-Komplexe: .
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19733970105
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  • 8
    Electronic Resource
    Electronic Resource
    Fluoraustauschreaktionen an Metalltrifluorphosphin-Komplexen. IV. Zur Kenntnis der Reaktionen von Nitrosyl-trifluorphosphin-Komplexen von Eisen und Kobalt mit Alkoholat- und Hydroxid-Ionen (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 402 (1973), S. 16-28 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Fluorine Exchange in Trifltiorophosphinemetal Complexes. IVThe Reaction of Nitrosyltrifluorophosphirie Complexes of Iron and Cobalt with Alkoxid- and Hydroxid-IonsFe(NO)2(PF3)2, 1, and Co(NO)(PF3)3, 2, react with alcoxids and phenoxid by a complete F/OR-exchange to the corresponding phosphite complexes Fe(NO)2P(OR)3)2 and Co(NO)(P(OR)3)3, (R = CH3, C2H5, n-C3H7, i-C3H7, n-C4H9, C6H5), 3-13. The nitrosyltrifluorophosphine complexes 1 and 2 change only one or two fluorine atoms against OH--ions to give difluorophosphito complexes: The reaction of 1 with a diisopropylamine/water mixture yields the bis(difluorophosphito) complex [Fe(NO)2(PF2O)2]2-, 15, with 2 under identical conditions [Co(NO)(PF3)2 PF2O]-, 14, is obtained; 1 and 2 react with Ba(OH)2 in THF to give [Fe(NO)2(PF3)PF2O]- resp. 14, the latter reacts under harder conditions partially to [Co(NO)(PF3)(PF2O)2]2-. These difluorophosphito complexes, which are isolated as salts with the cations [(i-C3H7)2NH2]+ and Ba2+, can be alkylated to the corresponding difluorethoxyphosphine derivates of 1 and 2, Fe(NO)2 (PF3)2-n(PF2OC2H5)n (n = 1,2) and Co(NO)(PF3)2PF2OC2H5. All compounds are characterised by IR and mass spectra.
    Notes: Fe(NO)2(PF3)2, 1, und Co(NO)(PF3)3, 2, tauschen bei der Umsetzung mit Alkoholaten und Phenolat sämtliche Fluoratome gegen RO-Gruppen aus unter Bildung der entsprechenden Phosphitkomplexe Fe(NO)2(P(OR)3)2 bzw. Co(NO)(P(OR)3)3 (R = CH3, C2H5, n-C3H7, i-C3H7, n-C4H9, C6H5), 3-13. Beide Nitrosyl-trifluorphosphin-Komplexe gehen maximal nur einen zweifachen F/OH-Austausch zu Difluorphosphito-Komplexen ein: In einem Diisopropylamin/Wasser-Gemisch liefert 1 den Bis(difluorphosphito)-Komplex[Fe(NO)2(PF2O)2] 2-, 15, 2 unter gleichen Bedingungen [Co(NO)(PF3)2PF2O- 14; die Umsetzung von 1 und 2 mit Ba(OH)2 in Tetrahydrofuran führt zu [Fe(NO)2(PF3) PF2O]- bzw. 14, welches sich unter drastischen Bedingungen teilweise zu [Co(NO)(PF3) (PF2O)2]2- umsetzt. Diese Difluorphosphito-Komplexe, die als Salze mit den Kationen [(i-C3H7)2NH2]+ bzw. Ba2+ anfallen, können zu den entsprechenden Difluoräthoxy-Derivaten von 1 und 2, Fe(NO)2 (PF3)2-n(PF2OC2H5)n (n = 1, 2) bzw. Co(NO)(PF3)2PF2OC2H5, alkyliert werden. Sämtliche Verbindungen werden anhand der IR- und Massenspektren charakterisiert.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19734020103
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  • 9
    Electronic Resource
    Electronic Resource
    Spinelle mit substituierten Nichtmetallteilgittern. IVMitteilung III: J. Solid State Chem. 3, 67 (1971).. Rötgenographische Untersuchung der Systeme CuCr2(S1-xSex)4 und CuCr2(Se1-xTex)4 (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 399 (1973), S. 219-224 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Spinels with substituted Nonmetal Sublattices. IV. CuCr2(S1-xSex)4 and CuCr2(Se1-xTex)4Polycrystalline samples of the spinel system CuCr2(S1-xSex)4 have been prepared with 0 ≤ x ≤ 1. We found that in the spinel system CuCr2(Se1-xTex)4 no solid solution is existent in the range 0.01 ≤ x ≤ 0.70. When S is substituted by Se and Se by Te the lattice constants increase linearely by 0.52 Å and 0.81 Å respectively. The anion-sublattice shows random distribution of the chalcogen atoms, the chalcogen parameters u are constant in the system CuCr2(S1-xSex)4 with a mean value of u = 0.3829. The calculated anion-cation-distances lead to a covalent tetrahedral radius rCu = 1.23 Å. This radius is in agreement with the radius rCu = 1.22 Å of Cu spinels with Cu in the valence +1.
    Notes: Im Spinellsystem CuCr2(S1-xSex)4 erfolgt im Bereich 0 ≤ x ≤ 1 lückenlose Mischkristallbildung, während beim Spinellsystem CuCr2(Se1-xTex)4 in diesem Bereich zwischen 0,01 ≤ x ≤ 0,70 eine Mischungslücke auftritt. Beim Ersatz von S durch Se wächst die Gitterkonstante a linear um 0,52 Å, beim Ersatz von Se durch Te linear um 0,81 Å. Das Anionenteilgitter ist statistisch mit Chalkogenatomen besetzt. Die Chalkogenparameter im System CuCr2(S1-xSex)4 sind konstant, der Mittelwert beträgt u = 0,3829. Aus den berechneten Anionen-Kationen-Abständen erhält man einen kovalenten Tetraederradius rCu = 1,23 Å. Dieser Radius stimmt mit dem Radius rCu = 1,22 Å überein, den man aus Cu-Spinellen mit Cu in der Oxydationsstufe +1 erhält.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19733990212
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  • 10
    Electronic Resource
    Electronic Resource
    Relationship between V4+ and Mo6+ Contents in V2O5 doped with MoO3 (1973)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 399 (1973), S. 170-174 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenhang zwischen der V4+ und Mo6+-Konzentration in mit MoO3 dotiertem V2O5Der V4+-Gehalt von mit MoO3 dotiertem V2O5 wird durch spektrophotometrische Messung bestimmt. Der Einfluß des Sauerstoffdruckes wird untersucht. Bis zu ungefähr 3,5 At.-% Mo/(Mo+V) ist der V4+-Gehalt gleich dem Mo6+-Gehalt für an der Luft gesinterte Proben. Bei Zunahme des Sauerstoffdrucks erfolgt eine Abnahme des V4+-Gehalts für die mit 5, 10 und 33 At.-% Mo dotierten Proben.
    Notes: The V4+ content in V2O5 doped with MoO3 is measured by a spectroscopic method. The influence of the oxygen pressure is also considered. Up to roughly 3.5 at.-% Mo/(Mo+V) the V4+ fraction is equal to the Mo6+ fraction for samples sintered in air. Increase of PO2 gives a decrease in the measured values of the V4+ fraction for the 5, 10 and 33 at.-% Mo-doped samples.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19733990205
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