Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 8, Pages 4536-4545Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp5003963
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Funding
- Swedish Research Council
- Knut&Alice Wallenberg Foundation
- Science Faculty of Lund University
- European Research Council [ERC-AdvG-VISCHEM-226136]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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For numerous spin crossover complexes, the anisotropic distortion of the first coordination shell around the transition metal center governs the dynamics of the high-spin/low-spin interconversion. However, this structural parameter remains elusive for samples that cannot be investigated with crystallography. The present work demonstrates how picosecond X-ray absorption spectroscopy is able to capture this specific deformation in the photoinduced high-spin state of solvated [Fe(terpy)(2)](2+), a complex which belongs to the prominent family of spin crossover building blocks with nonequivalent metal-ligand bonds. The correlated changes in Fe-N-Axial, Fe-N-Distal, and bite angle N-Distal-Fe-N-Axial extracted from the measurements are in very good agreement with those predicted by DFT calculations in D-2d symmetry. The outlined methodology is generally applicable to the characterization of ultrafast nuclear rearrangements around metal centers in photoactive molecular complexes and nanomaterials, including those that do not display long-range order.
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