Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis
Abstract
High‐energy X‐ray scattering and pair distribution function analysis (HEXS/PDF) is a powerful method to reveal the structure of materials lacking long‐range order, but is underutilized for molecular complexes in solution. We demonstrate the application of HEXS/PDF with 0.26 Å resolution to uncover the solution structure of five bimetallic CuI/RuII/OsII complexes. HEXS/PDF of each complex in acetonitrile solution confirms the pairwise distances in the local coordination sphere of each metal center as well as the metal⋅⋅⋅metal distances separated by over 12 Å. The metal⋅⋅⋅metal distance detected in solution is compared with that from the crystal structure and molecular models to confirm that distortions to the metal bridging ligand are unique to the solid state. This work presents the first example of observing sub‐Ångström conformational differences by direct comparison of solution phase and solid‐state structures and shows the potential for HEXS/PDF in the determination of solution structure of single molecules.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 15, 2021
- Source ID
- 10.1002/ange.202111764
Entities
People
- Andrew J. S. Valentine
- David M Tiede
- Karen Mulfort
- Vincent M. Lynch
- Xiaolin Liu
- Xiaosong Li
- Zhu-Lin Xie
Organizations
- Argonne National Laboratory
- Office of Basic Energy Sciences
- University of Texas at Austin
- University of Washington