date: 2016-02-19T10:19:09Z
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pdf:docinfo:title: Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations
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subject: 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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dc:title: Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations
modified: 2016-02-19T10:19:09Z
cp:subject: 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.
pdf:docinfo:subject: 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.
pdf:docinfo:creator: Xiaoyi Zhang, Mátyás Pápai, Klaus B. MT1o ller, Jianxin Zhang and Sophie E. Canton
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meta:author: Xiaoyi Zhang, Mátyás Pápai, Klaus B. MT1o ller, Jianxin Zhang and Sophie E. Canton
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Creation-Date: 2016-02-19T10:19:09Z
Author: Xiaoyi Zhang, Mátyás Pápai, Klaus B. MT1o ller, Jianxin Zhang and Sophie E. Canton
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Keywords: X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex
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dc:creator: Xiaoyi Zhang, Mátyás Pápai, Klaus B. MT1o ller, Jianxin Zhang and Sophie E. Canton
dcterms:created: 2016-02-19T10:19:09Z
Last-Modified: 2016-02-19T10:19:09Z
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title: Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations
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pdf:docinfo:keywords: X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex
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creator: Xiaoyi Zhang, Mátyás Pápai, Klaus B. MT1o ller, Jianxin Zhang and Sophie E. Canton
dc:subject: X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex
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meta:keyword: X-ray transient absorption spectroscopy; excited-state; osmium polypyridyl complex
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