The gas-phase UV-photoelectron (PE) spectra of binuclear metallacyclopentadienyl derivatives of Fe, Ru, and Os are reported. The assignment of experimental data has been carried out by means of theoretical results with nonrelativistic first-principle DV-Xα calculations. Differences along the investigated series in the metal-metal and metal-ligand interactions allow us to 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 that the metal-metal bond plays a leading role, influencing not only the strength but also the nature of the metal-ligand interactions. Plots of some molecular orbitals are reported and discussed.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Inorganic Chemistry