Comparative Study of Solvatomorphs of Stryker's Reagent using MicroED and Quantum Mechanics
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1.
California Institute of Technology
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2.
South Ural State University
Abstract
The atomic position of hydrogen atoms in metal hydrides has been a long‐standing structural question in inorganic chemistry given that hydride delivery is integral to diverse chemical reactions. Microcrystal electron diffraction (microED), with it's increased sensitivity towards hydrogen atoms relative to X‐ray diffraction, offers a potential path to addressing this challenge. Herein, the first microED study of Stryker's reagent is reported, resulting in the structure of a new benzene solvate. Improved accuracy for hydrogen atom positions was obtained via a quantum crystallography (QCr) approach, Hirshfeld atom refinement (HAR). Structural and topological analysis supports edge bridging hydrides in the microED structure of a THF solvate form, consistent with previous diffraction studies. Interestingly, analysis of a new benzene solvate, discovered in this study, is consistent with mixed edge‐ and face‐bridging hydrides.
Copyright and License
© 2025 Wiley-VCH GmbH
Supplemental Material
The authors have cited additional references within the Supporting Information.[50-70]
Acknowledgement
The authors thank Duilio Cascio at the UCLA-DOE X-ray and EM structure determination core facility, which is supported by the DOE grant DE-FC02-02ER63421. The authors thank Michael K. Takase at the Beckman Institute, X-ray Crystallography facility at Caltech. We thank Lygia Silva de Moraes for data collection. The authors thank Tamir Gonen (UCLA) for microscope time. The Caltech QM-MD studies were funded by NSF (CBET 2311117).
Conflict of Interest
The authors declare no conflict of interest.
Data Availability
The data that support the findings of this study are available from the corresponding author upon reasonable request.
Additional details
- United States Department of Energy
- DE-FC02-02ER63421
- Division of Chemical, Bioengineering, Environmental, and Transport Systems
- 2311117
- Available
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2025-05-05
- Caltech groups
- Division of Chemistry and Chemical Engineering (CCE)
- Publication Status
- Published