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.
1989
M. V., Andreocci; M., Bossa; C., Cauletti; R., Paolesse; G., Ortaggi; T., Vondrak; M. N., Piancastelli; M., Casarin; DAL COLLE, Maurizio; G., Granozzi
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11392/1733568
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 7
  • ???jsp.display-item.citation.isi??? 8
social impact