Valence‐to‐Core X‐Ray Emission Spectroscopy as a Tool for Investigation of Organometallic Systems

Valence‐to‐Core X‐Ray Emission Spectroscopy as a Tool for Investigation of Organometallic Systems. Smolentsev, G., Soldatov, A. V., Messinger, J., Merz, K., Weyhermuller, T., Pushkar, Y., Yano, J., Yachandra, V. K., & Glatzel, P. AIP Conference Proceedings, 882(1):349–351, February, 2007.

Paper doi abstract bibtex

The fine structure of X‐ray emission satellite lines just below the Fermi level (Kβ satellite lines), which arise from transitions from valence bands to the core 1s level in 3d transition metals, is a developing technique and the full potential is not well known or understood. On the basis of DFT calculations for some theoretical model complexes that are relevant in bioinorganic chemistry we show that the method can be used to distinguish bonds of the metal atom with different light atoms O/N/C even if the coordination geometries are exactly the same, which is not possible using EXAFS or XANES spectroscopy. Moreover the method is sensitive to the bonding of H to the ligands, which allows to discriminate, for example, between OH− and water near the metal. Both these aspects clearly demonstrate that the Kβ satellite lines yield information that is complementary to traditional X‐ray absorption spectroscopy. Good agreement between theoretical and experimental spectra for a complex Mn system was also achieved.

@article{smolentsev_valencecore_2007,
	title = {Valence‐to‐{Core} {X}‐{Ray} {Emission} {Spectroscopy} as a {Tool} for {Investigation} of {Organometallic} {Systems}},
	volume = {882},
	issn = {0094-243X},
	url = {https://doi.org/10.1063/1.2644522},
	doi = {10.1063/1.2644522},
	abstract = {The fine structure of X‐ray emission satellite lines just below the Fermi level (Kβ satellite lines), which arise from transitions from valence bands to the core 1s level in 3d transition metals, is a developing technique and the full potential is not well known or understood. On the basis of DFT calculations for some theoretical model complexes that are relevant in bioinorganic chemistry we show that the method can be used to distinguish bonds of the metal atom with different light atoms O/N/C even if the coordination geometries are exactly the same, which is not possible using EXAFS or XANES spectroscopy. Moreover the method is sensitive to the bonding of H to the ligands, which allows to discriminate, for example, between OH− and water near the metal. Both these aspects clearly demonstrate that the Kβ satellite lines yield information that is complementary to traditional X‐ray absorption spectroscopy. Good agreement between theoretical and experimental spectra for a complex Mn system was also achieved.},
	number = {1},
	urldate = {2024-12-10},
	journal = {AIP Conference Proceedings},
	author = {Smolentsev, Grigory and Soldatov, Alexander V. and Messinger, Johannes and Merz, Katrin and Weyhermuller, Thomas and Pushkar, Yulia and Yano, Junko and Yachandra, Vittal K. and Glatzel, Pieter},
	month = feb,
	year = {2007},
	pages = {349--351},
}

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