Comparative Study of Solvatomorphs of Stryker's Reagent using MicroED and Quantum Mechanics
Kunal Jha, Jacob Rothbaum, Vignesh Bhethanabotla, Charles B. Musgrave III, Christopher G. Jones, Sergey Morozov, William A. Goddard III, Hosea M. Nelson
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.
Group Members
Jha, K., Rothbaum, J., Bhethanabotla, V., III, C. B. M., Jones, C. G., Morozov, S., III, W. A. G., & Nelson, H. M. (2025). Comparative Study of Solvatomorphs of Stryker's Reagent using MicroED and Quantum Mechanics. *Angewandte Chemie International Edition in English*, *64*(28), e202502524. https://doi.org/10.1002/anie.202502524