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  • Inorganic Chemistry  (4)
  • DFT calculations  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 1531-1535 
    ISSN: 1434-1948
    Keywords: SiCl4 Combustion ; OSiCl2 ; Matrix isolation ; Thermodynamic data ; DFT calculations ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: During the technical important combustion of SiCl4 with oxygen [SiCl4(g) + O2(g) = SiO2(s) + 2·Cl2(g)] many intermediates have been detected in the past. However, the presence of the primary species O=SiCl2 has been discussed controversially until today. With the help of matrix isolation technique we have now been successful to monitor O=SiCl2 via its IR spectrum. With the help of quantum chemical calculations the thermodynamic data have been calculated first. On this basis it was possible to find the optimal conditions to trap OSiCl2 from the high-temperature equilibrium. Furthermore it could be shown via IR spectroscopy and quantum chemical calculations, that the radical OSiCl does not play a significant role within this combustion process.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 0044-2313
    Keywords: [Mg3Cl5(Et2O)6] cation ; X-ray structure ; ab-initio calculations ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: [Mg3Cl5(Et2O)6]+: Synthesis, Structure, and Ab-Initio CalculationsThe cation [Mg3Cl5(Et2O)6]+ of a chlorogallat has been prepared in a reaction of Ga2Cl4 with MgCp2* and was characterized by a X-ray single-crystal structure analysis. For understanding of the conditions of formation of neutral and charged magnesium chlorids and of the processes in the complex reaction system ab-initio calculations were performed.
    Notes: Das Kation [Mg3Cl5(Et2O)6]+ eines Chlorogallats wurde im Rahmen einer Umsetzung von Ga2Cl4 mit MgCp2* dargestellt und durch eine Kristallstrukturbestimmung röntgenographisch charakterisiert. Um die Bildungsbedingungen von neutralen und ionischen Magnesiumchloriden und die komplexen Reaktionsabläufe im Synthesegemisch zu verstehen, wurden quantenchemische ab-initio-Rechnungen angefertigt.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 592 (1991), S. 179-186 
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Molecule S=GeCl2. Matrix IR Investigation and Ab initio SCF CalculationMolecular S=GeCl2 is found in a matrix reaction between the high-temperature molecule Ge=S and Cl2. A structure analog to that of phosgene can be derived from the isotopical shifts (70Ge/72Ge/73Ge/74Ge/76Ge and 35Cl/37Cl) within the IR spectra. The normal coordinate analysis results for the Ge=S force constant a value of 4.21 mdyn/Å.The spectroscopic results are confirmed by ab initio SCF calculations.
    Notes: Molekulares S=GeCl2 entsteht in einer photochemischen Reaktion aus dem Hochtemperaturmolekül Ge=S und Cl2 in festem Argon. Die Lage der IR-Absorptionen und die 70Ge/72Ge/73Ge/74Ge/76Ge- bzw. 35Cl/37Cl-Verschiebungen weisen auf eine Spezies mit C2v-Struktur hin. Die Normalkoordinatenanalyse liefert für die Ge=S-Bindung eine Kraftkonstante von 4,21 mdyn/Å.Die spektroskopischen Ergebnisse werden durch Resultate aus ab-initio-SCF-Rechnungen bestätigt.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 149-152 
    ISSN: 0044-2313
    Keywords: AlII, Al—Al bonds ; 27Al NMR spectroscopy ; X-ray structure determination ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Donorstabilized Aluminium(I) IodideA metastable solution of AlI-iodide is formed by quenching of gaseous AlI-iodide, formed from Al(I) and HI(g) at about 1000°C with a mixture of toluene/diethylether. Using triethylamine as donor and solvent crystalline (AlI · NEt3)4 1 can be isolated: a planar Al4 ring with an Al—Al distance of 265 pm is the most important structural feature in this first roomtemperature stable AlI-Iodide.
    Notes: Nach Abschrecken von gasförmigem AlI-iodid, das bei Temperaturen um 1000°C aus Al(fl) und HI(g) erzeugt wird, erhält man metastabile Lösungen von AlI-iodid in einem Toluol/Diethylether-Gemisch. Mit Triethylamin als Donor und Lösungsmittel kann kristallines (AlI · NEt3)4 1 isoliert werden. Die Röntgenstrukturanalyse zeigt, daß ein planarer Al4-Ring vorliegt. Die Al—Al-Bindung in diesem ersten bei Raumtemperatur stabilen AlI-iodid entspricht mit 265 pm dem Wert einer typischen Al—Al-Einfachbindung.
    Additional Material: 3 Ill.
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  • 5
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Molecule S=SiCl2. Matrix I.R. Investigation and Ab Initio SCF CalculationMonomeric S=SiCl2 is found in a matrix reaction between the high-temperature molecule SiS and Cl2. This is concluded from the IR spectra and some isotopic shifts. The force constant of the SiS-bond has a value of 4.9 mdyn/Å. The spectroscopic results are confirmed by ab initio SCF calculations.
    Notes: In einer Matrixreaktion zwischen dem Hochtemperaturmolekül SiS und Cl2 bildet sich monomeres S=SiCl2. Dieser Befund läßt sich aus dem IR-Spektrum und den beobachteten Isotopenverschiebungen ableiten. Nach der Normalkoordinatenanalyse resultiert ein Wert für die Kraftkonstante der SiS-Bindung von 4,9 mdyn/Å.Die spektroskopischen Ergebnisse werden durch ab-initio SCF-Rechnungen gestützt.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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