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  • Atomic, Molecular and Optical Physics  (4)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 195-216 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: X-ray photoelectron spectroscopy and multiple scattering Xα calculations have been applied to a series of iridium halide complexes in order to corroborate the nature of the bondings inherent in this class of compounds. Our results seem to substantiate contentiously that higher oxidation states of iridium favor the formation of covalent bonds. This conclusion is based on the observation that (1) successive bombardment of the iridium species by Ar ions almost definitely leads to a configuration in which iridium is bound to at most one halide ion, and (2) the theoretical charge per ligand ion approaches systematically a value of {1-} in the limit as the formal oxidation state of iridium approaches {1+}. The theoretical results are further arthenticated by the fact that the experimental ionization energy of the Ir(4f) level in the different iridium halide complexes studied is seen to decrease as a result of exposure to Ar ions.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 993-999 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Experimental results on the bombardment of some rhenium trihalides by argon ions in a photoelectron spectrometer have yielded lower-valency rhenium halides. The presence of the compounds have been made evident by the destabilization of the Re(4f) and the relative decrease in the halogen spectral line intensities. A theoretical approach to the energy of the Re(4f) states have been studied by the MS X-α method. The molecular model used in the calculations is made up of rhenium polyhalides in D4h symmetry having the structure Re2Xn-8 (n = 2, 4, 6). A discussion is also presented on the formation of multiple bonds as a result of the overlap between the dxy orbitals of rhenium.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 295-307 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The relativistic multiple scattering Xα method has been applied in order to calculate the eigenvalues and the charge densities of cis and trans diaminodichloroplatinum(II). The activity of the cis isomer as an antitumor agent is discussed in terms of the possible modes of coordination of certain fragments of the DNA molecule through the LUMO state of the cis Pt complex. Although possible, coordination of the trans isomer is rendered unlikely as a result of possible strain effects.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 115-125 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new technique for the study of charge transfer processes is presented. The method is based on electron density differentials and employs multiple scattering Xα molecular wave functions. The method is discussed with reference to an excitation of an electron from the HOMO to the LUMO of bis(glycinohydroxomato) nickel (II).
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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