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  • 1995-1999  (3)
  • Chalcocarbonyls  (2)
  • Atomic, Molecular and Optical Physics  (1)
  • 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
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  • 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
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  • 3
    Digitale Medien
    Digitale Medien
    Comparison of the performance of various gradient-corrected exchange and correlation functionals in density functional theory: Case studies of CO and N2O molecules (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 753-762 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An investigation of the influence of various gradient-corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N2O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set quality than are others, the more commonly used gradient-corrected functionals lead to properties in very good agreement with experiment provided that a sufficiently large basis set is employed. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560560611
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