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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. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Metal-metal interactions, pair distribution function analysis, structure elucidation, X-ray diffraction, X-ray scattering Keywords: metal-metal interactions; pair distribution function analysis; structure elucidation; X-ray diffraction; X-ray scattering EN metal-metal interactions pair distribution function analysis structure elucidation X-ray diffraction X-ray scattering 1 1 1 01/20/22 20220126 NES 220126 B The solution-phase molecular structure b of five redox- and photo-active bimetallic complexes was directly probed using high-energy X-ray scattering and atomic pair distribution function analysis in the Research Article by Xiaosong Li, Karen L. Mulfort et al. (e202111764). Cover Picture: Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis (Angew. [Extracted from the article]

Metal-metal interactions, pair distribution function analysis, structure elucidation, X-ray diffraction, X-ray scattering Titelbild: Bimetallic Copper/Ruthenium/Osmium Complexes: Observation of Conformational Differences Between the Solution Phase and Solid State by Atomic Pair Distribution Function Analysis (Angew. Keywords: metal-metal interactions; pair distribution function analysis; structure elucidation; X-ray diffraction; X-ray scattering EN metal-metal interactions pair distribution function analysis structure elucidation X-ray diffraction X-ray scattering 1 1 1 01/20/22 20220126 NES 220126 B Die Molekülstrukturen b von fünf redox- und photoaktiven Bimetallkomplexen in der Lösungsphase wurden im Forschungsartikel von Xiaosong Li, Karen L. Mulfort und Mitarbeitern mittels Hochenergie-Röntgenstreuung und paarweiser Atomverteilungsfunktion aufgedeckt (e202111764). [Extracted from the article]