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  • 1
    Electronic Resource
    Electronic Resource
    INDO-Type calculations on the ground state and various ionic states of transition metal tricarbonylsPart 10 in the series “Electronic Structure of Organometallic Compounds.” For Part 9, see ref. 1. (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 407-416 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: By means of the ΔSCF and transition operator (TO) methods based on a recently developed INDO extension to the first transition metal series, the first ionization potentials of benzene - chromium tricarbonyl (I), cyclopentadienyl manganese tricarbonyl (II), the iron - tricarbonyl complexes with trimethylenemethane (III), and cyclobutadiene (IV) have been calculated and compared with experimental data. It is shown that the electronic structure of I to IV can be rationalized by Hoffmann's fragment approach in both the ground state and the cationic hole states. Within the series I - IV there are remarkable energy differences in the ground state for MOs derived from the 1a1 and 1e orbitals of the M(CO)3 fragment. The observation that only one band is associated with the ionization events from MOs predominantly localized at the metal site is traced back to large relaxation effects. In the cationic hole states the split of the M(CO)3 fragment orbitals 1a1 and 1e is minute in all four compounds.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010412
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  • 2
    Electronic Resource
    Electronic Resource
    Koopmans' defects in metal group VIII carbonyls - a many-body approachPart 16 in the series: “Electronic Structure of Organometallic Compounds.” Part 15: M. C. Böhm and R. Gleiter, J. Organomet. Chem., to appear. (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 140-153 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The ionization potentials of iron pentacarbonyl (1), ethylene-iron tetracarbonyl (2), cobalt tetracarbonylhydride (3), and nickel tetracarbonyl (4) have been calculated using a Green's function perturbation method based on the INDO approximation. It is shown that the deviations from Koopmans' theorem are largest in the Co complex, while the smallest reorganization energies of strongly localized MOs with predominant metal 3d character are found in the Fe carbonyls 1 and 2. The calculated Koopmans' defects are analyzed by an investigation of the relaxation terms of the self-energy part and are compared with previous INDO results for Cr, Mn, and Fe tricarbonyl derivatives. Additionally, orbital energies, bond indices, and net charges for the ground states of 1-4 are calculated and compared with experimental data.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030205
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  • 3
    Electronic Resource
    Electronic Resource
    Propella[34] prismane and its congeners: A MO-theoretical study (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 31-36 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The geometries of a fourfold bridged tricyclo[4.2.0.02,5]octa-3,7-diene (1) and its photoproducts 2 and 3 were calculated by Hartree-Fock ab initio (3-21G and DZP basis) and semiempirical (MNDO, AM1, MINDO /3) methods. It was found that due to the smaller distance between the double bonds in 1 (2.65 Å) as compared to the parent tricyclo[4.2.0.02,5]octa-3,7-diene (4) (2.91 Å), the sequence of the frontier orbitals is different. In the case of 1, the photochemical [2 + 2]cycloaddition is allowed, whereas in 4 it is forbidden. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540160104
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