The electronic structure of [FeCpCO]2(μ-CO)2, [FeCpCO]2(μ-CO)(μ-CH2) (hereafter Cp = η5-C5H5) and their methyl-substituted Cp derivatives have been accurately investigated by carrying out DV-Xα calculations and comparing the results with gas-phase UV photoelectron (PE) spectra. Some minor changes in the PE data on passing from the (μ-CO)2 to the (μ-CO)(μ-CH2) complexes have been interpreted in the light of the different properties of the frontier orbitals of the bridges. The reported theoretical and experimental data support the hypothesis of the lack of a direct Fe-Fe bond, in agreement with previous ab-initio theoretical results.
Molecular orbital analysis of some ligand-bridged iron binuclear complexes by UV photoelectron spectroscopy and DV-Xα calculations
DAL COLLE, Maurizio;
1989
Abstract
The electronic structure of [FeCpCO]2(μ-CO)2, [FeCpCO]2(μ-CO)(μ-CH2) (hereafter Cp = η5-C5H5) and their methyl-substituted Cp derivatives have been accurately investigated by carrying out DV-Xα calculations and comparing the results with gas-phase UV photoelectron (PE) spectra. Some minor changes in the PE data on passing from the (μ-CO)2 to the (μ-CO)(μ-CH2) complexes have been interpreted in the light of the different properties of the frontier orbitals of the bridges. The reported theoretical and experimental data support the hypothesis of the lack of a direct Fe-Fe bond, in agreement with previous ab-initio theoretical results.File in questo prodotto:
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