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Journal Article

Gas-Phase IR Spectroscopy of Anionic Iron Carbonyl Clusters


Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;


Helden,  Gert von
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Moore, D. T., Oomens, J., Eyler, J. R., Meijer, G., Helden, G. v., & Ridge, D. P. (2004). Gas-Phase IR Spectroscopy of Anionic Iron Carbonyl Clusters. Journal of the American Chemical Society, 126(45), 14726-14727. doi:10.1021/ja0449527.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-0B11-5
The first gas-phase vibrational spectra are presented for several anionic iron carbonyl clusters, ranging in size from Fe(CO)4- to Fe5(CO)14- in the CO-stretching region (1600-2100 cm-1). The experimental spectra provide some immediate structural information about the clusters in the form of low-wavenumber (1750-1850 cm-1) bands marking the presence of bridging carbonyl ligands (2-COs). Supporting DFT calculations are presented for the smaller clusters (<3 Fe atoms) and give good agreement with the experimental data, allowing structural assignments for these cases. The Fe2(CO)7- spectrum suggests a structure lacking bridging carbonyl ligands, in agreement with the DFT results. For the case of Fe2(CO)8-, there are two possible structures based on the calculations, both with and without bridging carbonyls. The presence of a low-frequency band (~1770 cm-1) in the experimental spectrum conclusively demonstrates the existence of the bridged form. The ramifications of these data for metal-metal bonding in the clusters are also considered.