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Molecules 2016, 21(2), 235; doi:10.3390/molecules21020235

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

1
X-ray Sciences Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA
2
Department of Chemistry, Technical University of Denmark, Kongens Lyngby DK-2800, Denmark
3
Wigner Research Centre for Physics, Hungarian Academy of Sciences, “Lendület” (Momentum) Femtosecond Spectroscopy Research Group, P.O. Box 49, Budapest H-1525, Hungary
4
School of Environmental and Chemical Engineering, Tianjin Polytechnic University, Tianjin 300387, China
5
Deutsches Elecktronen Synchrotron (DESY), Notkestr. 85, Hamburg 22607, Germany
6
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)
View Full-Text   |   Download PDF [2173 KB, uploaded 19 February 2016]   |  

Abstract

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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