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Neutron diffraction studies on a 4-coordinate hydrogen atom in an yttrium cluster.
Muhammed Yousufuddin1, Matthias J Gutmann, Jens Baldamus
1Department of Chemistry, University of Southern California, Los Angeles, California, USA.
For the first time, neutron diffraction located a four-coordinate hydrogen atom within a tetrahedral metal complex. This finding, in Y4H8(Cp')4(THF), completes the series of high-connectivity hydride ligands in molecular clusters.
Area of Science:
- Inorganic Chemistry
- Solid-State Chemistry
- Materials Science
Background:
- High-connectivity hydride ligands are crucial in molecular cluster complexes.
- Previous studies identified 6-coordinate and 5-coordinate hydrogen atoms in similar complexes.
Purpose of the Study:
- To unambiguously locate a four-coordinate hydrogen atom using single-crystal neutron diffraction.
- To characterize the structure of the tetrahedral metal complex Y4H8(Cp ')4(THF).
Main Methods:
- Single-crystal neutron diffraction was employed.
- Neutron data were collected at the Quasi-Laue diffractometer VIVALDI (ILL) and SXD diffractometer (ISIS).
Main Results:
- A four-coordinate hydrogen atom was definitively located in the center of the Y4H8(Cp ')4(THF) complex.
- The molecule features a tetranuclear cluster with interstitial, face-bridging, and edge-bridging hydride ligands.
- The final agreement factor (R) was 8.9% for 4171 reflections.
Conclusions:
- The discovery of a 4-coordinate hydrogen atom completes the known series of high-connectivity interstitial hydride ligands.
- This research advances the understanding of hydrogen bonding and coordination in complex inorganic structures.
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