Bibliothek

X
feed icon rss

Ihre E-Mail wurde erfolgreich gesendet. Bitte prüfen Sie Ihren Maileingang.

Leider ist ein Fehler beim E-Mail-Versand aufgetreten. Bitte versuchen Sie es erneut.

Vorgang fortführen?

Exportieren
  • 1
    Digitale Medien
    Digitale Medien
    Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6) Cr(CO)2(CX) (X=O, S) complexes (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 157-167 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Density functional theory ; Metal-ligand bond energies ; Chromium ; Arene complexes ; Chalcocarbonyls
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal-ligand binding energies. In particular, a comparison of metal-arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114983
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 2
    Digitale Medien
    Digitale Medien
    Density functional calculations of the structures and bond energies of Cr(CO)6 and (η6-C6H6)Cr(CO)2(CX) (X=O, S) complexes (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 157-167 
    Details
    ISSN: 0040-5744
    Schlagwort(e): Key words: Density functional theory ; Metal-ligand bond energies ; Chromium ; Arene complexes ; Chalcocarbonyls
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary.  Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal–ligand binding energies. In particular, a comparison of metal–arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114983
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
Schließen ⊗
Diese Webseite nutzt Cookies und das Analyse-Tool Matomo. Weitere Informationen finden Sie hier...