N, O and F K-edges XAS and DFT combination for the exploration of linkage isomers of coordinated nitric oxide in a ruthenium nitrosyl complex - Université de Lorraine Access content directly
Journal Articles Journal of Electron Spectroscopy and Related Phenomena Year : 2023

N, O and F K-edges XAS and DFT combination for the exploration of linkage isomers of coordinated nitric oxide in a ruthenium nitrosyl complex

Abstract

We report on the experimental investigation of single crystals of trans-[RuNOPy 4 F](ClO 4) 2 (1) in its ground state (GS). The X-ray absorption spectroscopy (XAS) spectra measured at the N, O and F K-edges were compared to TDDFT calculations to identify and assign the absorption peaks, and to elucidate the structures of coordinated nitric oxide (NO). Based on a reasonable match of experimental and calculated spectra of GS, the N, O and F K-edges XAS spectra of Ru-ON (MS1) and Ru-η 2-(NO) (MS2) isomers of 1 were calculated. According to the calculations, the energy or/and intensity of the 1s→LUMO, LUMO+1 peaks of N, O or F Kedge changes significantly after GS isomerization to both MS1 and MS2. Current theoretical modeling of the NO linkage isomer in 1 is a background for the future investigation of isomerization process of NO by XAS methods. Since the investigated isomerization occurs in a variety of different nitrosyl complexes, obtained results can be extrapolated to a large family of transition metal nitrosyl compounds.
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Dates and versions

hal-04146458 , version 1 (30-06-2023)

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Artem Mikhailov, Tatyana Asanova, Igor Asanov, Igor Píš, Elena Magnano, et al.. N, O and F K-edges XAS and DFT combination for the exploration of linkage isomers of coordinated nitric oxide in a ruthenium nitrosyl complex. Journal of Electron Spectroscopy and Related Phenomena, 2023, 266, pp.147342. ⟨10.1016/j.elspec.2023.147342⟩. ⟨hal-04146458⟩
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