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  • 1
    Electronic Resource
    Electronic Resource
    Molecular Mechanics Simulations in Structure Analysis of Intercalate VOPO4·2CH3CH2OH (1998)
    Springer
    Journal of molecular modeling 4 (1998), S. 150-157 
    Details
    ISSN: 0948-5023
    Keywords: Molecular mechanics ; Structure of intercalates ; Vanadyl phosphate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Molecular mechanics simulations using Cerius2 combined with X-ray diffraction and supported with vibrational spectroscopy have been used to investigate the layered structure of vanadyl phosphate VOPO4 intercalated with ethanol. This intercalated structure exhibits certain degree of disorder, which affects the diffraction diagram and obstructs the conventional structure analysis based on diffraction methods only. Present structure analysis is focused to the crystal packing in the interlayer space and layer stacking in the intercalate. The bilayer arrangement of ethanol molecules in the interlayer has been found, giving the basal spacing d = 13.21 Å, experimental d-value obtained from X-ray diffraction is 13.17 Å. One half from the total number of CH3CH2OH molecules is anchored with their oxygens to VOPO4 layers to complete vanadium octahedra and their orientation is not very strictly defined. The second half of ethanoles is linked with hydrogen bridges to the anchored etahanoles and sometimes also to the layer oxygens. Positions and orientations of these unachored ethanoles with respect to VOPO4 layers exhibit certain degree of disorder, resulting in the disorder in layer stacking. Molecular mechanics simulations revealed the character of this displacement disorder in layer stacking and enabled to determine the components of the displacement vector.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s0089480040150
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Water/Ethanol Displacement Reactions in Vanadyl Phosphate (1999)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 1999 (1999), S. 2289-2294 
    Details
    ISSN: 1434-1948
    Keywords: Intercalations ; Vanadyl phosphate ; Ethanol ; Hydration ; Kinetics ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The course of the replacement of ethanol by water molecules in the VOPO4·2C2H5OH intercalate, and of water by ethanol in VOPO4·2H2O has been studied by X-ray diffraction and infrared and Raman spectroscopy. Formation of mixed phase VOPO4·C2H5OH·H2O was not observed. The shape of the kinetics curves indicates a transition of at least one reaction zone through the crystal. A delay in formation of the product in comparison with the decrease in the amount of starting material can be explained by the existence of non-diffracting advancing phase boundary. In a VOPO4/ethanol/water system, VOPO4·2C2H5OH is formed as the only product when the system contained more than 96 vol% of ethanol, whereas in the system with less than 94 vol% of ethanol only VOPO4·2H2O is present.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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