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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
    BibTip Others were also interested in ...
    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/BF00552671
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    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/BF02394735
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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