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  • 1
    Electronic Resource
    Electronic Resource
    Density functional study of the Fe–CO bond dissociation energies of Fe(CO)5 (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 778-783 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fe(CO)n (n=1–5) complexes have been studied using density functional theory (DFT) methods. Several functionals have been used in the geometry optimizations, harmonic frequencies computation and calculation of the iron–carbonyl bond dissociation energies. Coupled-cluster single double (triple) bond dissociation energies have also been computed for the smaller systems. The obtained results show that DFT methods yield reasonable geometries and vibrational frequencies. Regarding the bond dissociation energies, it is shown that the validity of the results depends on whether there is a change in the atomic state of the metal during the dissociation. When the atomic state is the same for both complexes, the bond dissociation energy computed using gradient corrected functionals is within the range of the experimental values, while when the atomic state changes, DFT methods overestimate the bond dissociation energy due to a poor description of the atomic multiplets. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478045
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Density Functional Study of Possible Intermediates in the Mechanism of Olefin Cyclopropanation Catalyzed by Metal Carboxylates (2000)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 2000 (2000), S. 1073-1078 
    Details
    ISSN: 1434-1948
    Keywords: Carbene complexes ; Carboxylato complexes ; Density functional calculations ; Palladium ; Rhodium ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The structures of several complexes arising from the interaction between methylene and palladium and rhodium diformates were optimized through density functional calculations. For palladium, mono-, di-, and trimeric complexes were considered. The results obtained show that in all cases the most stable structures correspond to complexes in which methylene has inserted in one of the M-O bonds, while metal-carbene complexes are energy minima only for monomeric palladium diformate and for rhodium diformate. Trimeric palladium formate is thermodynamically stable upon fragmentation. However, when it reacts with methylene, fragmentation becomes favorable. The role of the resulting monomeric complex in the olefin cyclopropanation mechanism catalyzed by palladium dicarboxylates is discussed.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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