Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 5, Pages 2620-2626Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b12940
Keywords
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Funding
- U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), Chemical Sciences, Geosciences, and Biosciences Division
- 'Lendulet' (Momentum) Program of the Hungarian Academy of Sciences [LP2013-59]
- European Research Council [ERC-StG-259709]
- Hungarian Scientific Research Fund (OTKA) [K29724]
- Bolyai Fellowship of the Hungarian Academy of Sciences
- People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7) under REA grant [609405]
- Hamburg Centre of Ultrafast Imaging (CUI)
- Deutsche Forschungsgemeinschaft [SFB 925/A4]
- European XFEL GmbH
- European Cluster of Advanced Laser Light Sources (EUCALL) via the Horizon Research and Innovation Programme [654220]
- DOE Office of Science [DE-AC02-06CH11357]
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We probe the dynamics of valence electrons in photoexcited [Fe(terpy)(2)](2+) in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making it a powerful technique for molecular studies in a wide variety of environments. A picosecond-time-resolved measurement of the complete Is X-ray emission spectrum captures the transient photoinduced changes and includes the weak valence-to-core (vtc) emission lines that correspond to transitions from occupied valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations and more subtle features at the highest energies reflect changes in the frontier orbital populations.
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