Theoretical study of the structure and spectroscopic characterization of the new 1-ferrogermene in the gas phase

We performed, at the DFT/B3LYP level, theoretical studies on different conformations of a new sandwich complex, (GeC4H5)2Fe, and compared the results to ferrocene. The results show that the reaction of formation of the GeC4H5− anion would be as favorable as C5H5−. Contrary to the ferrocene structure (η5-H5C5)2Fe, 1-ferrogermene (GeC4H5)2Fe has four stables structures, indicative of possible different reactivity of 1-ferrogermene with respect to ferrocene. The IR spectrum of ferrogermene is significantly different from that of ferrocene: the two vibrations induced by the iron-π CPD cycle’s interactions, noted ξFe↑ξFe↑ and ξFe→ξFe→, do not appear in the 1-ferrogermene spectra. Whereas, in the 1-ferrogermene spectra, some vibrations appear that are induced by sigma interactions between the Fe and the Ge atoms and the hydrogen atoms, respectively.

We performed, at the DFT/B3LYP level, theoretical studies on different conformations of a new sandwich complex, (GeC4H5)2Fe, and compared the results to ferrocene. The results show that the reaction of formation of the GeC4H5− anion would be as favorable as C5H5.Figure optionsDownload as PowerPoint slide