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  • 1
    Electronic Resource
    Electronic Resource
    The mechanism of dimerization of dimethylketene (1968)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 90 (1968), S. 5342-5343 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01021a090
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  • 2
    Electronic Resource
    Electronic Resource
    Demonstration of two mechanistic pathways in the reaction of dimethylketene with N-isobutenylpyrrolidine (1969)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 91 (1969), S. 5922-5923 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja01049a062
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  • 3
    Electronic Resource
    Electronic Resource
    .eta.3 and .eta.6 Bridging cations in the N,N,N',N'',N''-pentamethyldiethylenetriamine-solvated complexes of benzylpotassium and benzylrubidium: an x-ray, NMR, and MO study (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 528-536 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00081a013
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  • 4
    Electronic Resource
    Electronic Resource
    Calculation of ab initio dynamic hyperpolarizabilities of polymers (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 2717-2726 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The coupled Hartree–Fock (CHF) equations in second order are derived to calculate dynamic polarizabilities and hyperpolarizabilities for infinite periodic chains. The analytical expressions for the second derivatives of the perturbed crystal orbitals with respect to the quasimomentum k are developed. The first and second derivatives are required on behalf of the definition of the perturbation operator describing the effect of the time-dependent electric field on the electronic structure of the polymer. The computer program has been applied to calculate the tensor elements of the second-harmonic generation and the optical rectification for the model chain poly(water) and the conjugated π-electron system poly(carbonitrile), respectively. The CHF-results are compared with uncoupled Hartree–Fock (UCHF) calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477995
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  • 5
    Electronic Resource
    Electronic Resource
    Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems (1997)
    Springer
    Journal of molecular modeling 3 (1997), S. 182-192 
    Details
    ISSN: 0948-5023
    Keywords: Keywords: Frequency-dependent polarizabilities ; quasi-one-dimensional systems ; nonlinear optics ; coupled Hartree-Fock method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Calculations of frequency-dependent polarizabilities of quasi-one-dimensional systems are reported using the coupled Hartree-Fock method recently developed for polymers. Computations have been performed for infinite model chains of hydrogen and water molecules, respectively. The frequency dispersions applying different basis sets agree very well with theoretical results in the literature both for the chain and the respective molecule. In addition the dynamic polarizabilities of the conjugated periodic systems polyacetylene, polycarbonitrile and polyaziridine have been investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s008940050030
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  • 6
    Electronic Resource
    Electronic Resource
    A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 269-281 
    Details
    ISSN: 1432-2234
    Keywords: Mutually consistent field calculations ; solvation energies ; glycine-water-system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models for the hydration shell have been chosen, the glycine·6H2O and glycine·12H2O complexes, representing the most probable first and second solvation shell, respectively. To calculate the exchange and charge transfer energy contributions we have applied approximative expressions derived from perturbation theory for weakly overlapping subunits. For the sake of comparison we also calculated the interaction energy in the supermolecule approach for the smaller of the two solvation complexes. Furthermore, we have investigated the part of the potential energy surface which is determined by varying the lengths of the hydrogen bonds between glycine and water in the complex glycine·12H2O using the electrostatic approach. The exchange energy contribution to the interaction energy for different points on the surface was approximated with the help of an analytical expression fitted to three directly calculated points. For the charge transfer energy a polynomial expansion of second order was established on the basis of five values, computed with the aid of the perturbation theoretical expression. To get a more detailed insight in the relatively strong hydrogen bonds between the water molecules and the ionic hydrophilic parts of glycineab initio model studies on NH 4 + ·3H2O and HCOO−·3H2O systems are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553748
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  • 7
    Electronic Resource
    Electronic Resource
    A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 269-281 
    Details
    ISSN: 1432-2234
    Keywords: Mutually consistent field calculations ; solvation energies ; glycine-water-system
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models for the hydration shell have been chosen, the glycine·6H2O and glycine·12H2O complexes, representing the most probable first and second solvation shell, respectively. To calculate the exchange and charge transfer energy contributions we have applied approximative expressions derived from perturbation theory for weakly overlapping subunits. For the sake of comparison we also calculated the interaction energy in the supermolecule approach for the smaller of the two solvation complexes. Furthermore, we have investigated the part of the potential energy surface which is determined by varying the lengths of the hydrogen bonds between glycine and water in the complex glycine·12H2O using the electrostatic approach. The exchange energy contribution to the interaction energy for different points on the surface was approximated with the help of an analytical expression fitted to three directly calculated points. For the charge transfer energy a polynomial expansion of second order was established on the basis of five values, computed with the aid of the perturbation theoretical expression. To get a more detailed insight in the relatively strong hydrogen bonds between the water molecules and the ionic hydrophilic parts of glycineab initio model studies on NH 4 + ·3H2O and HCOO−·3H2O systems are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02394727
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  • 8
    Electronic Resource
    Electronic Resource
    Cycloadditionen der Ketene, II. Umsetzungen des Diphenylketens mit Vinyläthern (1969)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 102 (1969), S. 3405-3427 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Die Cycloadditionen des Diphenylketens an Äthylvinyläther, Butylvinyläther, 2-Äthoxypropen, 1-Äthoxy-isobuten, α- und β-Methoxy-styrol, 2.3-Dihydro-furan und 2.3-Dihydropyran vollziehen sich stets so, daß die Ätherfunktion in 3-Stellung des 2.2-Diphenyl-cyclobutanons-(1) auftritt.  -  Bei der Thermolyse der Cyclobutanone wird neben der Umkehr der Cycloaddition ein Übergang in die β-Diphenylacetyl-vinyläther sowie in Naphthol-(2)-Derivate beobachtet. als Zwischenstufe dieser Cyclobutanon-Ringöffnung zwischen C-2 und C-3 wird ein 1.4-Dipol vermutet. Schon verdünntes Alkali spaltet die Cyclobutanone zwischen C-1 und C-2.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19691021022
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  • 9
    Electronic Resource
    Electronic Resource
    Cycloadditionen der Ketene, VI. Zur Anlagerung des Diphenylketens an 1.3-Diene (1969)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 102 (1969), S. 3475-3485 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Die Additionen des Diphenylketens an Cyclopentadien, monosubstituierte Butadiene und 2.3-Dimethyl-butadien liefern keine Diels-Alder-Addukte, sondern ausschließlich Cyclobutanone, bei denen die Carbonylgruppe an den endständigen Kohlenstoff des Diensystems gebunden ist. cis- und trans-1-Methyl-sowie cis-1-Cyan-butadien addieren nur an der unsubstituierten Doppelbindung, Isopren im 70:30-Verhältnis in 1.2- und 3.4-Stellung.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19691021026
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  • 10
    Electronic Resource
    Electronic Resource
    Cycloadditionen der Ketene, IV. Kinetik der Cyclobutanon-Bildung aus Diphenylketen und ungesättigten Verbindungen (1969)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 102 (1969), S. 3444-3459 
    Details
    ISSN: 0009-2940
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Die Additionskonstanten des Diphenylketens an 19 Alkene, Vinyläther und Enamine werden in Benzonitril bei 40° photometrisch ermittelt und erstrecken sich über 7 Zehnerpotenzen. Elektronenliefernde Substituenten treten in Cyclobutanon-3-Stellung auf und beschleunigen die Cycloaddition. Die Additionen an Butylvinyläther und an 2.3-Dithydro-pyran werden in 9 bzw. 7 Lösungsmitteln gemessen, wobei K2(Acetonitril)/K2(Cyclohexan) 160 bzw. 48 beträgt. Ein einstufiger Mehrzentren-Mechanismus mit Partialladungen im Übergangszustand wird für die Cycloadditionen an Alkene und Vinyläther vorgeschlagen.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19691021024
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