Towards Understanding Excited-State Properties of Organic Molecules Using Time-Resolved Soft X-ray Absorption Spectroscopy

Autor:	Holger Stiel, Julia Braenzel, Adrian Jonas, Richard Gnewkow, Lisa Theresa Glöggler, Denny Sommer, Thomas Krist, Alexei Erko, Johannes Tümmler, Ioanna Mantouvalou
Rok vydání:	2021
Předmět:	Porphyrins QH301-705.5 pseudoisocyanine Electrons Article Catalysis Matter Dynamics Mechanisms and Control NEXAFS Inorganic Chemistry ultrafast X-ray absorption Biology (General) Organic Chemicals Physical and Theoretical Chemistry QD1-999 Molecular Biology Density Functional Theory Spectroscopy Molecular Structure X-Rays pump-probe porphyrin TD-DFT Organic Chemistry General Medicine Computer Science Applications Chemistry 540 Chemie und zugeordnete Wissenschaften X-Ray Absorption Spectroscopy Quinolines Quantum Theory
Zdroj:	International Journal of Molecular Sciences; Volume 22; Issue 24; Pages: 13463 International Journal of Molecular Sciences International Journal of Molecular Sciences, Vol 22, Iss 13463, p 13463 (2021)
ISSN:	1422-0067
DOI:	10.3390/ijms222413463
Popis:	The extension of the pump-probe approach known from UV/VIS spectroscopy to very short wavelengths together with advanced simulation techniques allows a detailed analysis of excited-state dynamics in organic molecules or biomolecular structures on a nanosecond to femtosecond time level. Optical pump soft X-ray probe spectroscopy is a relatively new approach to detect and characterize optically dark states in organic molecules, exciton dynamics or transient ligand-to-metal charge transfer states. In this paper, we describe two experimental setups for transient soft X-ray absorption spectroscopy based on an LPP emitting picosecond and sub-nanosecond soft X-ray pulses in the photon energy range between 50 and 1500 eV. We apply these setups for near-edge X-ray absorption fine structure (NEXAFS) investigations of thin films of a metal-free porphyrin, an aggregate forming carbocyanine and a nickel oxide molecule. NEXAFS investigations have been carried out at the carbon, nitrogen and oxygen K-edge as well as on the Ni L-edge. From time-resolved NEXAFS carbon, K-edge measurements of the metal-free porphyrin first insights into a long-lived trap state are gained. Our findings are discussed and compared with density functional theory calculations.
Databáze:	OpenAIRE
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