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Molecules 2016, 21(2), 235;

Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

X-ray Sciences Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA
Department of Chemistry, Technical University of Denmark, Kongens Lyngby DK-2800, Denmark
Wigner Research Centre for Physics, Hungarian Academy of Sciences, “Lendület” (Momentum) Femtosecond Spectroscopy Research Group, P.O. Box 49, Budapest H-1525, Hungary
School of Environmental and Chemical Engineering, Tianjin Polytechnic University, Tianjin 300387, China
Deutsches Elecktronen Synchrotron (DESY), Notkestr. 85, Hamburg 22607, Germany
IFG Structural Dynamics of (Bio)Chemical Systems, Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, Goettingen D-37077, Germany
Author to whom correspondence should be addressed.
Academic Editor: Sergei Manzhos
Received: 17 January 2016 / Revised: 12 February 2016 / Accepted: 15 February 2016 / Published: 19 February 2016
(This article belongs to the Special Issue Molecular Engineering for Electrochemical Power Sources)
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Characterizing the geometric and electronic structures of individual photoexcited dye molecules in solution is an important step towards understanding the interfacial properties of photo-active electrodes. The broad family of “red sensitizers” based on osmium(II) polypyridyl compounds often undergoes small photo-induced structural changes which are challenging to characterize. In this work, X-ray transient absorption spectroscopy with picosecond temporal resolution is employed to determine the geometric and electronic structures of the photoexcited triplet state of [Os(terpy)2]2+ (terpy: 2,2′:6′,2″-terpyridine) solvated in methanol. From the EXAFS analysis, the structural changes can be characterized by a slight overall expansion of the first coordination shell [OsN6]. DFT calculations supports the XTA results. They also provide additional information about the nature of the molecular orbitals that contribute to the optical spectrum (with TD-DFT) and the near-edge region of the X-ray spectra. View Full-Text
Keywords: X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex

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Zhang, X.; Pápai, M.; Møller, K.B.; Zhang, J.; Canton, S.E. Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations. Molecules 2016, 21, 235.

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