Characterizing the solvated structure of photoexcited [Os(terpy)2]2+ with X-ray 
transient absorption spectroscopy and DFT calculations.

Zhang, X.; Pápai, M.; Møller, K. B.; Zhang, J.; Canton, S. E.

doi:10.3390/molecules21020235

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Characterizing the solvated structure of photoexcited [Os(terpy)2]2+ with X-ray transient absorption spectroscopy and DFT calculations.

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Canton, S. E.
Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for Biophysical Chemistry, Max Planck Society;

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Citation

Zhang, X., Pápai, M., Møller, K. B., Zhang, J., & Canton, S. E. (2016). Characterizing the solvated structure of photoexcited [Os(terpy)2]2+ with X-ray transient absorption spectroscopy and DFT calculations. Molecules, 21(2): 235. doi:10.3390/molecules21020235.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-1C72-9

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.