T h e gas-phase UV-photoelectron ( P E ) spectra of binuclear metallacyclopentadienyl derivatives of Fe, R u , and Os a r e reported. T h e assignment of experimental da t a has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xa calculations. Differences along t h e investigated series in the metal-metal and metal-ligand interactions allow us t o obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out tha t the metal-metal bond plays a leading role, influencing not only the strength but also the na tur e of the metal-ligand interactions. Plots of some molecular orbitals a r e reported and discussed
Combined UV-PES and Theoretical Study of Bynuclear M2(CO6)(C4H4) Complexes (M= Fe, Ru, Os)
BERTONCELLO, RENZO;CASARIN, MAURIZIO;GRANOZZI, GAETANO;
1987
Abstract
T h e gas-phase UV-photoelectron ( P E ) spectra of binuclear metallacyclopentadienyl derivatives of Fe, R u , and Os a r e reported. T h e assignment of experimental da t a has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xa calculations. Differences along t h e investigated series in the metal-metal and metal-ligand interactions allow us t o obtain a theoretical explanation of the different structure of the osmium derivative with respect to those of the iron and ruthenium complexes. Moreover, theoretical results point out tha t the metal-metal bond plays a leading role, influencing not only the strength but also the na tur e of the metal-ligand interactions. Plots of some molecular orbitals a r e reported and discussedPubblicazioni consigliate
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