Journal
MOLECULES
Volume 21, Issue 2, Pages -Publisher
MDPI AG
DOI: 10.3390/molecules21020235
Keywords
X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex
Funding
- DOE Office of Science [DE-AC02-06CH11357]
- European Union [609405]
- NSFC [21302138]
- Tianjin City High School Science and Technology Fund Planning Project [20130504]
- [SFB 1073]
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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.
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