The molecular structures, vibrational frequencies, and thermodynamic properties of all four monomeric and dimeric iron dihalide molecules, FeF 2, FeCl2, FeBr2, and FeI2, were determined by quantum chemical calculations and the structure of iron diiodide also by gas-phase electron diffraction (ED). The earlier ED study of iron dibromide was also repeated. All iron dihalides are stable molecules in contrast to the iron trihalides, for which FeBr3 and FeI3 are unstable and easily decompose to the corresponding dihalides. The structures of the trimers and tetramers of FeCl2 were also calculated and compared to the crystal structure.
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Acknowledgment We thank the Hungarian Research Fund (OTKA K 60365) for their support and acknowledge the additional computer time of the National Information Infrastructure Development Program of Hungary.
- Crystal structure
- Iron dibromide
- Iron dichloride
- Iron difluoride
- Iron diiodide
- Molecular structure