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  • 1980-1984  (5)
  • Ab-initio SCF calculations  (4)
  • Polymer and Materials Science  (1)
  • Gene expression
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  • 1
    Electronic Resource
    Electronic Resource
    Rotational isomerism inbis carbene MOL4 complexes: A theoretical study (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 461-467 
    Details
    ISSN: 1432-2234
    Keywords: Carbene rotational barriers ; Isolobal analogy ; Ab-initio SCF calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract LCAO-MO-SCF calculations are reported for the different stereoisomers of the Mo(CO)4(CH2)2 and Mo(CO)4[C(NH2)2]2 systems. The substitution of the hydrogen atoms by the amino groups in the carbene ligands leads to an almost zero rotational barrier. Steric interactions are therefore expected to govern the barrier for diaminocarbene ligands which are more bulky than C(NH2)2. The rotational isomerism in thesebis carbene MoL4 systems is also discussed in connection with the isolobal analogy between CH2 and C2H4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399238
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Rotational isomerism inbis carbene MOL4 complexes: A theoretical study (1984)
    Springer
    Theoretical chemistry accounts 64 (1984), S. 461-467 
    Details
    ISSN: 1432-2234
    Keywords: Carbene rotational barriers ; Isolobal analogy ; Ab-initio SCF calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract LCAO-MO-SCF calculations are reported for the different stereoisomers of the Mo(CO)4(CH2)2 and Mo(CO)4[C(NH2)2]2 systems. The substitution of the hydrogen atoms by the amino groups in the carbene ligands leads to an almost zero rotational barrier. Steric interactions are therefore expected to govern the barrier for diaminocarbene ligands which are more bulky than C(NH2)2. The rotational isomerism in thesebis carbene MoL4 systems is also discussed in connection with the isolobal analogy between CH2 and C2H4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00554231
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 587-595 
    Details
    ISSN: 1432-2234
    Keywords: Nucleophilic addition ; CO activation ; Ab-initio SCF calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab-initio SCF calculations are reported for the nucleophilic addition of the hydride ion H− on the iron pentacarbonyl Fe(CO)5 complex. The stereochemistry of the attack has been established from the determination of two potential energy surfaces. The reaction is shown to be highly exothermic and with no activation barrier. This activation of CO towards the nucleophilic addition is rationalized in terms of molecular orbital interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02394735
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide (1982)
    Springer
    Theoretical chemistry accounts 61 (1982), S. 587-595 
    Details
    ISSN: 1432-2234
    Keywords: Nucleophilic addition ; CO activation ; Ab-initio SCF calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab-initio SCF calculations are reported for the nucleophilic addition of the hydride ion H− on the iron pentacarbonyl Fe(CO)5 complex. The stereochemistry of the attack has been established from the determination of two potential energy surfaces. The reaction is shown to be highly exothermic and with no activation barrier. This activation of CO towards the nucleophilic addition is rationalized in terms of molecular orbital interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552671
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Low-temperature dielectric relaxation in poly(4,4′-oxydiphenylene pyromellitimide) (1984)
    New York : Wiley-Blackwell
    Journal of Polymer Science: Polymer Physics Edition 22 (1984), S. 1399-1405 
    Details
    ISSN: 0098-1273
    Keywords: Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The effect of end groups on the low-temperature dielectric relaxation in poly(4,4′-oxydiphenylene pyromellitimide) has been studied using three kinds of samples with different content of anhydride end groups. The magnitude of the dielectric loss peak, designated here the V peak, which appears near -40°C at 1 kHz, depends on the content of anhydride end groups. If a sample with few anhydride end groups is allowed to absorb water, a loss peak appears near the temperature region of the V peak, but it disappears after subsequent heating. In contrast, a sample having a larger amount of anhydride end groups exhibits a large V peak which remains even after further heating. We conclude that the —O—portion of the anhydride end groups is responsible for the V peak, though there may be an additional contribution from absorbed water.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/pol.1984.180220804
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    Paper (German National Licenses)
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